(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide

C20H24ClFN6O2 — CID 10003067

IUPAC(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cncn1)C1C[C@@H](F)CN1C(=O)C1CCCCN1
InChIInChI=1S/C20H24ClFN6O2/c21-14-4-5-17(28-12-23-11-26-28)13(7-14)9-25-19(29)18-8-15(22)10-27(18)20(30)16-3-1-2-6-24-16/h4-5,7,11-12,15-16,18,24H,1-3,6,8-10H2,(H,25,29)/t15-,16?,18?/m1/s1
InChIKeyIUYADVZYPSPEEE-KLHKWILBSA-N
MW434.90 g/mol
LogP1.62
Rot. Bonds5

About (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide

(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 10003067) has the molecular formula C20H24ClFN6O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID10003067
Molecular FormulaC20H24ClFN6O2
Molecular Weight434.90 g/mol
Exact Mass434.16
IUPAC Name(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cncn1)C1C[C@@H](F)CN1C(=O)C1CCCCN1
InChIInChI=1S/C20H24ClFN6O2/c21-14-4-5-17(28-12-23-11-26-28)13(7-14)9-25-19(29)18-8-15(22)10-27(18)20(30)16-3-1-2-6-24-16/h4-5,7,11-12,15-16,18,24H,1-3,6,8-10H2,(H,25,29)/t15-,16?,18?/m1/s1
InChIKeyIUYADVZYPSPEEE-KLHKWILBSA-N
XLogP1.62
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide
CID 142882716
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-piperidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 142162747
(1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154149
2-[[(2S)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid
CID 86763496
ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate
CID 86763383
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764167
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 60945171
(2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 61165185
(4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90701296
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 86763612
(2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide
CID 90988764
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
CID 86763949

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide (CID 10003067) is (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide is O=C(NCc1cc(Cl)ccc1-n1cncn1)C1C[C@@H](F)CN1C(=O)C1CCCCN1.
What is the InChIKey of (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is IUYADVZYPSPEEE-KLHKWILBSA-N. The full InChI is InChI=1S/C20H24ClFN6O2/c21-14-4-5-17(28-12-23-11-26-28)13(7-14)9-25-19(29)18-8-15(22)10-27(18)20(30)16-3-1-2-6-24-16/h4-5,7,11-12,15-16,18,24H,1-3,6,8-10H2,(H,25,29)/t15-,16?,18?/m1/s1.
What are the key properties of (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide?
(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 434.90 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10003067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).