6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C30H36ClF3N6O — CID 44511937

IUPAC6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(c1ccc(C(F)(F)F)nc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C30H36ClF3N6O/c1-19-7-11-35-16-23(19)18-40(25-5-6-26(37-17-25)30(32,33)34)24-9-13-39(14-10-24)21(3)8-12-36-29(41)28-20(2)15-27(31)38-22(28)4/h5-7,11,15-17,21,24H,8-10,12-14,18H2,1-4H3,(H,36,41)/t21-/m1/s1
InChIKeyUXRXPTUWTANKRI-OAQYLSRUSA-N
MW589.11 g/mol
LogP6.15
Rot. Bonds9

About 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 44511937) has the molecular formula C30H36ClF3N6O and a molecular weight of 589.11 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID44511937
Molecular FormulaC30H36ClF3N6O
Molecular Weight589.11 g/mol
Exact Mass588.26
IUPAC Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(c1ccc(C(F)(F)F)nc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C30H36ClF3N6O/c1-19-7-11-35-16-23(19)18-40(25-5-6-26(37-17-25)30(32,33)34)24-9-13-39(14-10-24)21(3)8-12-36-29(41)28-20(2)15-27(31)38-22(28)4/h5-7,11,15-17,21,24H,8-10,12-14,18H2,1-4H3,(H,36,41)/t21-/m1/s1
InChIKeyUXRXPTUWTANKRI-OAQYLSRUSA-N
XLogP6.15
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.11
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 44511937) is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1ccncc1CN(c1ccc(C(F)(F)F)nc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is UXRXPTUWTANKRI-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H36ClF3N6O/c1-19-7-11-35-16-23(19)18-40(25-5-6-26(37-17-25)30(32,33)34)24-9-13-39(14-10-24)21(3)8-12-36-29(41)28-20(2)15-27(31)38-22(28)4/h5-7,11,15-17,21,24H,8-10,12-14,18H2,1-4H3,(H,36,41)/t21-/m1/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 589.11 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 44511937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).