tert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid

C24H31FN6O2 — CID 175146788

IUPACtert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCCN(C2CC(c3ccc(F)cc3)CC2n2cnc(C#N)n2)C1
InChIInChI=1S/C24H31FN6O2/c1-24(2,3)31(23(32)33)19-5-4-10-29(14-19)20-11-17(16-6-8-18(25)9-7-16)12-21(20)30-15-27-22(13-26)28-30/h6-9,15,17,19-21H,4-5,10-12,14H2,1-3H3,(H,32,33)/t17?,19-,20?,21?/m1/s1
InChIKeyNIFAEINHVFOHIQ-ZPBAHIQUSA-N
MW454.55 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid

tert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid (PubChem CID 175146788) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is tert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid
PubChem CID175146788
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Nametert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCCN(C2CC(c3ccc(F)cc3)CC2n2cnc(C#N)n2)C1
InChIInChI=1S/C24H31FN6O2/c1-24(2,3)31(23(32)33)19-5-4-10-29(14-19)20-11-17(16-6-8-18(25)9-7-16)12-21(20)30-15-27-22(13-26)28-30/h6-9,15,17,19-21H,4-5,10-12,14H2,1-3H3,(H,32,33)/t17?,19-,20?,21?/m1/s1
InChIKeyNIFAEINHVFOHIQ-ZPBAHIQUSA-N
XLogP4.02
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 66787733
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tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate
CID 156630580
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[4-(4-fluorophenyl)-2-hydroxycyclopentyl] N-tert-butyl-N-piperidin-3-ylcarbamate
CID 175137543
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1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
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tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride
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tert-butyl-(1-cyclobutylpiperidin-4-yl)carbamic acid
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tert-butyl-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]carbamic acid
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(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid (CID 175146788) is tert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCCN(C2CC(c3ccc(F)cc3)CC2n2cnc(C#N)n2)C1.
What is the InChIKey of tert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid?
The InChIKey is NIFAEINHVFOHIQ-ZPBAHIQUSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-24(2,3)31(23(32)33)19-5-4-10-29(14-19)20-11-17(16-6-8-18(25)9-7-16)12-21(20)30-15-27-22(13-26)28-30/h6-9,15,17,19-21H,4-5,10-12,14H2,1-3H3,(H,32,33)/t17?,19-,20?,21?/m1/s1.
What are the key properties of tert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid?
tert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid has a molecular weight of 454.55 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R)-1-[2-(3-cyano-1,2,4-triazol-1-yl)-4-(4-fluorophenyl)cyclopentyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 175146788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).