N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide

C31H40Cl3N3O2 — CID 16725559

IUPACN-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
SMILESCC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C31H40Cl3N3O2/c1-6-29(35-19(2)38)25-15-21(32)7-9-23(25)20-11-13-36(14-12-20)30(39)27-18-37(31(3,4)5)17-26(27)24-10-8-22(33)16-28(24)34/h7-10,15-16,20,26-27,29H,6,11-14,17-18H2,1-5H3,(H,35,38)/t26-,27+,29+/m1/s1
InChIKeyAZYLFDYQQJPDQC-XQFUHLNNSA-N
MW593.04 g/mol
LogP7.45
Rot. Bonds6

About N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide

N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide (PubChem CID 16725559) has the molecular formula C31H40Cl3N3O2 and a molecular weight of 593.04 g/mol. Its IUPAC name is N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
PubChem CID16725559
Molecular FormulaC31H40Cl3N3O2
Molecular Weight593.04 g/mol
Exact Mass591.22
IUPAC NameN-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
SMILESCC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C31H40Cl3N3O2/c1-6-29(35-19(2)38)25-15-21(32)7-9-23(25)20-11-13-36(14-12-20)30(39)27-18-37(31(3,4)5)17-26(27)24-10-8-22(33)16-28(24)34/h7-10,15-16,20,26-27,29H,6,11-14,17-18H2,1-5H3,(H,35,38)/t26-,27+,29+/m1/s1
InChIKeyAZYLFDYQQJPDQC-XQFUHLNNSA-N
XLogP7.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-N-{3-[4-(2,6-Dichlorophenyl)piperidin-1-Yl]propyl}-D-Prolinamide
CID 25001412
N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 24857886
N-[(1S)-1-[2-[1-[(3S,4R)-4-(4-bromo-2-fluorophenyl)-1-tert-butylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448629
N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448660
N-((1S)-3-(4-(2-(3,4-dichlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590586
N-((1S)-3-(4-(2-(4-chlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590633
1-benzyl-N-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4880709
N-((R)-3-(4-chlorophenyl)-1-(4-(1-(2-chlorophenyl)-2-(diethylamino)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(isoindolin-1-yl)acetamide
CID 10304794
8-[1-(4-Chloro-phenyl)-cyclohexyl]-4-phenyl-2,8-diaza-spiro[4.5]decan-1-one
CID 11223982
N-((S)-1-(2-(1-((3R,4S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-4-carbonyl)piperidin-4-yl)-5-chlorophenyl)propyl)acetamide
CID 11555886
N-[1''-(3,4-Dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-2-o-tolyl-acetamide
CID 44399407
N-((R)-3-(4-chlorophenyl)-1-(4-(1-cyclohexyl-3-(diethylamino)propan-2-yl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(isoindolin-1-yl)acetamide
CID 44413668

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide?
The IUPAC name of N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide (CID 16725559) is N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide?
The canonical SMILES for N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide is CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide?
The InChIKey is AZYLFDYQQJPDQC-XQFUHLNNSA-N. The full InChI is InChI=1S/C31H40Cl3N3O2/c1-6-29(35-19(2)38)25-15-21(32)7-9-23(25)20-11-13-36(14-12-20)30(39)27-18-37(31(3,4)5)17-26(27)24-10-8-22(33)16-28(24)34/h7-10,15-16,20,26-27,29H,6,11-14,17-18H2,1-5H3,(H,35,38)/t26-,27+,29+/m1/s1.
What are the key properties of N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide?
N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide has a molecular weight of 593.04 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide is sourced from PubChem (CID 16725559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).