1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide

C39H54F2N4O3 — CID 130187102

IUPAC1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCC(C)CC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(F)cc1N1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C39H54F2N4O3/c1-6-27-22-44(23-34(27)33-16-11-30(40)21-36(33)43-19-17-29(18-20-43)37(46)42(3)4)38(47)39(41)25-45(31-12-7-26(2)8-13-31)24-35(39)28-9-14-32(48-5)15-10-28/h9-11,14-16,21,26-27,29,31,34-35H,6-8,12-13,17-20,22-25H2,1-5H3/t26?,27-,31?,34-,35-,39-/m0/s1
InChIKeyAZHNVHGPQKMQRB-VJGJIOAXSA-N
MW664.88 g/mol
LogP6.48
Rot. Bonds8

About 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide

1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 130187102) has the molecular formula C39H54F2N4O3 and a molecular weight of 664.88 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID130187102
Molecular FormulaC39H54F2N4O3
Molecular Weight664.88 g/mol
Exact Mass664.42
IUPAC Name1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCC(C)CC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(F)cc1N1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C39H54F2N4O3/c1-6-27-22-44(23-34(27)33-16-11-30(40)21-36(33)43-19-17-29(18-20-43)37(46)42(3)4)38(47)39(41)25-45(31-12-7-26(2)8-13-31)24-35(39)28-9-14-32(48-5)15-10-28/h9-11,14-16,21,26-27,29,31,34-35H,6-8,12-13,17-20,22-25H2,1-5H3/t26?,27-,31?,34-,35-,39-/m0/s1
InChIKeyAZHNVHGPQKMQRB-VJGJIOAXSA-N
XLogP6.48
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.88
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide (CID 130187102) is 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide is CC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCC(C)CC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(F)cc1N1CCC(C(=O)N(C)C)CC1.
What is the InChIKey of 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is AZHNVHGPQKMQRB-VJGJIOAXSA-N. The full InChI is InChI=1S/C39H54F2N4O3/c1-6-27-22-44(23-34(27)33-16-11-30(40)21-36(33)43-19-17-29(18-20-43)37(46)42(3)4)38(47)39(41)25-45(31-12-7-26(2)8-13-31)24-35(39)28-9-14-32(48-5)15-10-28/h9-11,14-16,21,26-27,29,31,34-35H,6-8,12-13,17-20,22-25H2,1-5H3/t26?,27-,31?,34-,35-,39-/m0/s1.
What are the key properties of 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 664.88 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 130187102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).