(2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide

C27H32ClN7O3 — CID 137455183

IUPAC(2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide
SMILESCc1cc(C)cc(N2CC[C@H](Oc3ccc(NC(=O)[C@H]4CCCCN4C(=O)Cn4cnnn4)cc3Cl)C2)c1
InChIInChI=1S/C27H32ClN7O3/c1-18-11-19(2)13-21(12-18)33-10-8-22(15-33)38-25-7-6-20(14-23(25)28)30-27(37)24-5-3-4-9-35(24)26(36)16-34-17-29-31-32-34/h6-7,11-14,17,22,24H,3-5,8-10,15-16H2,1-2H3,(H,30,37)/t22-,24+/m0/s1
InChIKeyPGWARPMMTXPJPP-LADGPHEKSA-N
MW538.05 g/mol
LogP3.62
Rot. Bonds7

About (2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide

(2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide (PubChem CID 137455183) has the molecular formula C27H32ClN7O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is (2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide
PubChem CID137455183
Molecular FormulaC27H32ClN7O3
Molecular Weight538.05 g/mol
Exact Mass537.23
IUPAC Name(2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide
SMILESCc1cc(C)cc(N2CC[C@H](Oc3ccc(NC(=O)[C@H]4CCCCN4C(=O)Cn4cnnn4)cc3Cl)C2)c1
InChIInChI=1S/C27H32ClN7O3/c1-18-11-19(2)13-21(12-18)33-10-8-22(15-33)38-25-7-6-20(14-23(25)28)30-27(37)24-5-3-4-9-35(24)26(36)16-34-17-29-31-32-34/h6-7,11-14,17,22,24H,3-5,8-10,15-16H2,1-2H3,(H,30,37)/t22-,24+/m0/s1
InChIKeyPGWARPMMTXPJPP-LADGPHEKSA-N
XLogP3.62
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455285
(2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide
CID 142522134
tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate
CID 142522190
(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455293
1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455224
methyl 1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 43410266
N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide
CID 137455060
N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 55874024
1-acetyl-N-[3-fluoro-4-(1-phenylpiperidin-4-yl)oxyphenyl]piperidine-2-carboxamide
CID 137455203
N-(3-amino-4-methoxyphenyl)-1-propanoylpiperidine-2-carboxamide;hydrochloride
CID 119418982
1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182045
(2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 151040923

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide (CID 137455183) is (2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide is Cc1cc(C)cc(N2CC[C@H](Oc3ccc(NC(=O)[C@H]4CCCCN4C(=O)Cn4cnnn4)cc3Cl)C2)c1.
What is the InChIKey of (2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide?
The InChIKey is PGWARPMMTXPJPP-LADGPHEKSA-N. The full InChI is InChI=1S/C27H32ClN7O3/c1-18-11-19(2)13-21(12-18)33-10-8-22(15-33)38-25-7-6-20(14-23(25)28)30-27(37)24-5-3-4-9-35(24)26(36)16-34-17-29-31-32-34/h6-7,11-14,17,22,24H,3-5,8-10,15-16H2,1-2H3,(H,30,37)/t22-,24+/m0/s1.
What are the key properties of (2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide?
(2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide has a molecular weight of 538.05 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide is sourced from PubChem (CID 137455183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).