(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide

C33H39Cl2FN4O4S — CID 173476226

IUPAC(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide
SMILESCS(=O)(=O)CCCN1CCN(C(=O)N2CC[C@@H](C3C=CC=C(Cl)C3)[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C33H39Cl2FN4O4S/c1-45(43,44)19-5-13-38-15-17-39(18-16-38)33(42)40-14-12-29(23-6-2-8-25(34)20-23)30(31(40)24-7-3-10-27(36)21-24)32(41)37-28-11-4-9-26(35)22-28/h2-4,6-11,21-23,29-31H,5,12-20H2,1H3,(H,37,41)/t23?,29-,30-,31-/m0/s1
InChIKeyRAGGETOQQZQCQI-JBHINPNHSA-N
MW677.67 g/mol
LogP5.97
Rot. Bonds8

About (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide

(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide (PubChem CID 173476226) has the molecular formula C33H39Cl2FN4O4S and a molecular weight of 677.67 g/mol. Its IUPAC name is (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide
PubChem CID173476226
Molecular FormulaC33H39Cl2FN4O4S
Molecular Weight677.67 g/mol
Exact Mass676.21
IUPAC Name(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide
SMILESCS(=O)(=O)CCCN1CCN(C(=O)N2CC[C@@H](C3C=CC=C(Cl)C3)[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C33H39Cl2FN4O4S/c1-45(43,44)19-5-13-38-15-17-39(18-16-38)33(42)40-14-12-29(23-6-2-8-25(34)20-23)30(31(40)24-7-3-10-27(36)21-24)32(41)37-28-11-4-9-26(35)22-28/h2-4,6-11,21-23,29-31H,5,12-20H2,1H3,(H,37,41)/t23?,29-,30-,31-/m0/s1
InChIKeyRAGGETOQQZQCQI-JBHINPNHSA-N
XLogP5.97
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.67
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 173476221
N-(3-chlorophenyl)-4-pentylpiperazine-1-carboxamide
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(3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide
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N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
CID 93003875
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4-[2-(4-chlorophenyl)ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
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2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-2-oxoacetamide
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3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 4184098
N-(3-chlorophenyl)-3-(4-fluorophenyl)-4-methylpiperazine-1-carboxamide
CID 110418645
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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide (CID 173476226) is (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide is CS(=O)(=O)CCCN1CCN(C(=O)N2CC[C@@H](C3C=CC=C(Cl)C3)[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide?
The InChIKey is RAGGETOQQZQCQI-JBHINPNHSA-N. The full InChI is InChI=1S/C33H39Cl2FN4O4S/c1-45(43,44)19-5-13-38-15-17-39(18-16-38)33(42)40-14-12-29(23-6-2-8-25(34)20-23)30(31(40)24-7-3-10-27(36)21-24)32(41)37-28-11-4-9-26(35)22-28/h2-4,6-11,21-23,29-31H,5,12-20H2,1H3,(H,37,41)/t23?,29-,30-,31-/m0/s1.
What are the key properties of (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide?
(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide has a molecular weight of 677.67 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 173476226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).