N-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide

C32H42ClN3O2 — CID 69048228

IUPACN-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide
SMILESCCC(=O)N(C1CCC(C)(C)CC1)[C@H]1CCN(C(=O)C2(c3ccc(Cl)cc3)CCN(c3ccccc3)C2)C1
InChIInChI=1S/C32H42ClN3O2/c1-4-29(37)36(27-14-17-31(2,3)18-15-27)28-16-20-34(22-28)30(38)32(24-10-12-25(33)13-11-24)19-21-35(23-32)26-8-6-5-7-9-26/h5-13,27-28H,4,14-23H2,1-3H3/t28-,32?/m0/s1
InChIKeyDOOUAGGZESKMDU-MLAKCTNMSA-N
MW536.16 g/mol
LogP6.30
Rot. Bonds6

About N-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide

N-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide (PubChem CID 69048228) has the molecular formula C32H42ClN3O2 and a molecular weight of 536.16 g/mol. Its IUPAC name is N-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide.

Molecular Properties

Compound NameN-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide
PubChem CID69048228
Molecular FormulaC32H42ClN3O2
Molecular Weight536.16 g/mol
Exact Mass535.30
IUPAC NameN-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide
SMILESCCC(=O)N(C1CCC(C)(C)CC1)[C@H]1CCN(C(=O)C2(c3ccc(Cl)cc3)CCN(c3ccccc3)C2)C1
InChIInChI=1S/C32H42ClN3O2/c1-4-29(37)36(27-14-17-31(2,3)18-15-27)28-16-20-34(22-28)30(38)32(24-10-12-25(33)13-11-24)19-21-35(23-32)26-8-6-5-7-9-26/h5-13,27-28H,4,14-23H2,1-3H3/t28-,32?/m0/s1
InChIKeyDOOUAGGZESKMDU-MLAKCTNMSA-N
XLogP6.30
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.16
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide?
The IUPAC name of N-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide (CID 69048228) is N-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide.
What is the SMILES notation for N-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide?
The canonical SMILES for N-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide is CCC(=O)N(C1CCC(C)(C)CC1)[C@H]1CCN(C(=O)C2(c3ccc(Cl)cc3)CCN(c3ccccc3)C2)C1.
What is the InChIKey of N-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide?
The InChIKey is DOOUAGGZESKMDU-MLAKCTNMSA-N. The full InChI is InChI=1S/C32H42ClN3O2/c1-4-29(37)36(27-14-17-31(2,3)18-15-27)28-16-20-34(22-28)30(38)32(24-10-12-25(33)13-11-24)19-21-35(23-32)26-8-6-5-7-9-26/h5-13,27-28H,4,14-23H2,1-3H3/t28-,32?/m0/s1.
What are the key properties of N-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide?
N-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide has a molecular weight of 536.16 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[3-(4-chlorophenyl)-1-phenylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)propanamide is sourced from PubChem (CID 69048228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).