N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide

C37H54ClF2N5O4 — CID 46219559

IUPACN-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide
SMILESCN1CCN(C(=O)[C@@H]2CC(N(C(=O)C(C)(C)C)C3CCC(F)(F)CC3)CN2C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C37H54ClF2N5O4/c1-36(2,3)35(48)45(28-9-13-37(39,40)14-10-28)29-21-32(34(47)42-17-15-41(4)16-18-42)44(22-29)33(46)31-24-43(27-11-19-49-20-12-27)23-30(31)25-5-7-26(38)8-6-25/h5-8,27-32H,9-24H2,1-4H3/t29?,30-,31+,32-/m0/s1
InChIKeyLDKYNVQQQCCXMV-MPQQWMNHSA-N
MW706.32 g/mol
LogP4.73
Rot. Bonds6

About N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide

N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide (PubChem CID 46219559) has the molecular formula C37H54ClF2N5O4 and a molecular weight of 706.32 g/mol. Its IUPAC name is N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide
PubChem CID46219559
Molecular FormulaC37H54ClF2N5O4
Molecular Weight706.32 g/mol
Exact Mass705.38
IUPAC NameN-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide
SMILESCN1CCN(C(=O)[C@@H]2CC(N(C(=O)C(C)(C)C)C3CCC(F)(F)CC3)CN2C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C37H54ClF2N5O4/c1-36(2,3)35(48)45(28-9-13-37(39,40)14-10-28)29-21-32(34(47)42-17-15-41(4)16-18-42)44(22-29)33(46)31-24-43(27-11-19-49-20-12-27)23-30(31)25-5-7-26(38)8-6-25/h5-8,27-32H,9-24H2,1-4H3/t29?,30-,31+,32-/m0/s1
InChIKeyLDKYNVQQQCCXMV-MPQQWMNHSA-N
XLogP4.73
TPSA76.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.32
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide
CID 46234498
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide
CID 140550952
(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
CID 24826517
N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
CID 140550949
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-ethylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)acetamide
CID 46236206
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 46235867
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;hydrochloride
CID 169431841
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 140550951
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 91387164
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid
CID 86761572
N-[(5R)-5-acetyl-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
CID 24827122
1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide
CID 24826755

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide?
The IUPAC name of N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide (CID 46219559) is N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide is CN1CCN(C(=O)[C@@H]2CC(N(C(=O)C(C)(C)C)C3CCC(F)(F)CC3)CN2C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide?
The InChIKey is LDKYNVQQQCCXMV-MPQQWMNHSA-N. The full InChI is InChI=1S/C37H54ClF2N5O4/c1-36(2,3)35(48)45(28-9-13-37(39,40)14-10-28)29-21-32(34(47)42-17-15-41(4)16-18-42)44(22-29)33(46)31-24-43(27-11-19-49-20-12-27)23-30(31)25-5-7-26(38)8-6-25/h5-8,27-32H,9-24H2,1-4H3/t29?,30-,31+,32-/m0/s1.
What are the key properties of N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide?
N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide has a molecular weight of 706.32 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 46219559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).