(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide

C22H25F3N4O4S — CID 97044155

IUPAC(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1
InChIInChI=1S/C22H25F3N4O4S/c23-22(24,25)16-5-7-17(8-6-16)27-20(30)15-4-3-11-29(14-15)34(32,33)18-12-19(26-13-18)21(31)28-9-1-2-10-28/h5-8,12-13,15,26H,1-4,9-11,14H2,(H,27,30)/t15-/m0/s1
InChIKeyARLJNSPDWRQHGZ-HNNXBMFYSA-N
MW498.53 g/mol
LogP3.31
Rot. Bonds5

About (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide

(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 97044155) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID97044155
Molecular FormulaC22H25F3N4O4S
Molecular Weight498.53 g/mol
Exact Mass498.15
IUPAC Name(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1
InChIInChI=1S/C22H25F3N4O4S/c23-22(24,25)16-5-7-17(8-6-16)27-20(30)15-4-3-11-29(14-15)34(32,33)18-12-19(26-13-18)21(31)28-9-1-2-10-28/h5-8,12-13,15,26H,1-4,9-11,14H2,(H,27,30)/t15-/m0/s1
InChIKeyARLJNSPDWRQHGZ-HNNXBMFYSA-N
XLogP3.31
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53028694
(3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 97044131
(3S)-N-(4-methylphenyl)-1-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058474
(3R)-N-(3-chloro-4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058401
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide
CID 97044178
(3R)-N-(4-ethylphenyl)-1-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058445
(3S)-N-(2,4-difluorophenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 97044101
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 97044174
(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 97044216
[(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone
CID 97044205
(3R)-N-cyclopentyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058388
(3S)-N-cyclopentyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058387

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 97044155) is (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1.
What is the InChIKey of (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is ARLJNSPDWRQHGZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c23-22(24,25)16-5-7-17(8-6-16)27-20(30)15-4-3-11-29(14-15)34(32,33)18-12-19(26-13-18)21(31)28-9-1-2-10-28/h5-8,12-13,15,26H,1-4,9-11,14H2,(H,27,30)/t15-/m0/s1.
What are the key properties of (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 97044155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).