N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine

C84H121F8N13O — CID 158095153

IUPACN-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine
SMILESCCCCCN(Cc1ncc(C)cc1C)C[C@H]1CN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CCN1.CCCCCN(Cc1ncccc1C)C[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)CCN1.CCCCCN(Cc1ncccc1C)C[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)CCN1
InChIInChI=1S/C34H51F2N5O.2C25H35F3N4/c1-4-5-9-18-41(25-32-27(3)21-26(2)22-38-32)24-30-23-40(20-17-37-30)19-14-31(28-10-7-6-8-11-28)39-33(42)29-12-15-34(35,36)16-13-29;2*1-3-4-5-14-31(19-24-20(2)7-6-12-30-24)17-23-18-32(15-13-29-23)16-21-8-10-22(11-9-21)25(26,27)28/h6-8,10-11,21-22,29-31,37H,4-5,9,12-20,23-25H2,1-3H3,(H,39,42);2*6-12,23,29H,3-5,13-19H2,1-2H3/t30-,31+;2*23-/m110/s1
InChIKeyFOOPNOAWVDJWHB-MBRSLJINSA-N
MW1480.97 g/mol
LogP15.79
Rot. Bonds34

About N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine

N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine (PubChem CID 158095153) has the molecular formula C84H121F8N13O and a molecular weight of 1480.97 g/mol. Its IUPAC name is N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine
PubChem CID158095153
Molecular FormulaC84H121F8N13O
Molecular Weight1480.97 g/mol
Exact Mass1479.97
IUPAC NameN-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine
SMILESCCCCCN(Cc1ncc(C)cc1C)C[C@H]1CN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CCN1.CCCCCN(Cc1ncccc1C)C[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)CCN1.CCCCCN(Cc1ncccc1C)C[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)CCN1
InChIInChI=1S/C34H51F2N5O.2C25H35F3N4/c1-4-5-9-18-41(25-32-27(3)21-26(2)22-38-32)24-30-23-40(20-17-37-30)19-14-31(28-10-7-6-8-11-28)39-33(42)29-12-15-34(35,36)16-13-29;2*1-3-4-5-14-31(19-24-20(2)7-6-12-30-24)17-23-18-32(15-13-29-23)16-21-8-10-22(11-9-21)25(26,27)28/h6-8,10-11,21-22,29-31,37H,4-5,9,12-20,23-25H2,1-3H3,(H,39,42);2*6-12,23,29H,3-5,13-19H2,1-2H3/t30-,31+;2*23-/m110/s1
InChIKeyFOOPNOAWVDJWHB-MBRSLJINSA-N
XLogP15.79
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001480.97
LogP ≤ 515.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine?
The IUPAC name of N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine (CID 158095153) is N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine.
What is the SMILES notation for N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine?
The canonical SMILES for N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine is CCCCCN(Cc1ncc(C)cc1C)C[C@H]1CN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CCN1.CCCCCN(Cc1ncccc1C)C[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)CCN1.CCCCCN(Cc1ncccc1C)C[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)CCN1.
What is the InChIKey of N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine?
The InChIKey is FOOPNOAWVDJWHB-MBRSLJINSA-N. The full InChI is InChI=1S/C34H51F2N5O.2C25H35F3N4/c1-4-5-9-18-41(25-32-27(3)21-26(2)22-38-32)24-30-23-40(20-17-37-30)19-14-31(28-10-7-6-8-11-28)39-33(42)29-12-15-34(35,36)16-13-29;2*1-3-4-5-14-31(19-24-20(2)7-6-12-30-24)17-23-18-32(15-13-29-23)16-21-8-10-22(11-9-21)25(26,27)28/h6-8,10-11,21-22,29-31,37H,4-5,9,12-20,23-25H2,1-3H3,(H,39,42);2*6-12,23,29H,3-5,13-19H2,1-2H3/t30-,31+;2*23-/m110/s1.
What are the key properties of N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine?
N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine has a molecular weight of 1480.97 g/mol, XLogP of 15.79, 34 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3R)-3-[[(3,5-dimethyl-2-pyridinyl)methyl-pentylamino]methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2S)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine;N-[(3-methyl-2-pyridinyl)methyl]-N-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]pentan-1-amine is sourced from PubChem (CID 158095153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).