(3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide

C20H24FN3O2 — CID 95990180

IUPAC(3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESCc1cc(C)c(C(=O)N2CCC[C@H](C(=O)NCc3ccccc3F)C2)[nH]1
InChIInChI=1S/C20H24FN3O2/c1-13-10-14(2)23-18(13)20(26)24-9-5-7-16(12-24)19(25)22-11-15-6-3-4-8-17(15)21/h3-4,6,8,10,16,23H,5,7,9,11-12H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyDJHHIAMYWIXUBE-INIZCTEOSA-N
MW357.43 g/mol
LogP2.94
Rot. Bonds4

About (3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide

(3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 95990180) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is (3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID95990180
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name(3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESCc1cc(C)c(C(=O)N2CCC[C@H](C(=O)NCc3ccccc3F)C2)[nH]1
InChIInChI=1S/C20H24FN3O2/c1-13-10-14(2)23-18(13)20(26)24-9-5-7-16(12-24)19(25)22-11-15-6-3-4-8-17(15)21/h3-4,6,8,10,16,23H,5,7,9,11-12H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyDJHHIAMYWIXUBE-INIZCTEOSA-N
XLogP2.94
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 53067354
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 53067329
3-N-[(2-fluorophenyl)methyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 42959130
(3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide
CID 97043409
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]piperidine-3-carboxamide
CID 53027630
methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043583
[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 25275368
ethyl 2,4-dimethyl-5-[(3S)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043499
(3S)-3-N-[(2-fluorophenyl)methyl]-1-N-(4-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 51552826
N-[(2-chlorophenyl)methyl]-1-(3-methylbenzoyl)piperidine-3-carboxamide
CID 50803849
5-[(3S)-3-[(2-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890720
1-(4-fluorobenzoyl)-N-[[2-(methoxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 134023186

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide (CID 95990180) is (3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide is Cc1cc(C)c(C(=O)N2CCC[C@H](C(=O)NCc3ccccc3F)C2)[nH]1.
What is the InChIKey of (3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is DJHHIAMYWIXUBE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-13-10-14(2)23-18(13)20(26)24-9-5-7-16(12-24)19(25)22-11-15-6-3-4-8-17(15)21/h3-4,6,8,10,16,23H,5,7,9,11-12H2,1-2H3,(H,22,25)/t16-/m0/s1.
What are the key properties of (3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 357.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95990180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).