[(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C26H27ClF3N5O — CID 70690053

IUPAC[(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESC[C@@]1(N)C[C@@H](C(=O)N2CCC(c3ncnn3-c3ccc(F)c(Cl)c3)CC2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C26H27ClF3N5O/c1-26(31)12-19(18-4-2-16(28)10-23(18)30)20(13-26)25(36)34-8-6-15(7-9-34)24-32-14-33-35(24)17-3-5-22(29)21(27)11-17/h2-5,10-11,14-15,19-20H,6-9,12-13,31H2,1H3/t19-,20+,26-/m0/s1
InChIKeyLTDYFONYANAGOR-UNVFRBQDSA-N
MW517.98 g/mol
LogP4.96
Rot. Bonds4

About [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

[(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 70690053) has the molecular formula C26H27ClF3N5O and a molecular weight of 517.98 g/mol. Its IUPAC name is [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID70690053
Molecular FormulaC26H27ClF3N5O
Molecular Weight517.98 g/mol
Exact Mass517.19
IUPAC Name[(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESC[C@@]1(N)C[C@@H](C(=O)N2CCC(c3ncnn3-c3ccc(F)c(Cl)c3)CC2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C26H27ClF3N5O/c1-26(31)12-19(18-4-2-16(28)10-23(18)30)20(13-26)25(36)34-8-6-15(7-9-34)24-32-14-33-35(24)17-3-5-22(29)21(27)11-17/h2-5,10-11,14-15,19-20H,6-9,12-13,31H2,1H3/t19-,20+,26-/m0/s1
InChIKeyLTDYFONYANAGOR-UNVFRBQDSA-N
XLogP4.96
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.98
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 70690053) is [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is C[C@@]1(N)C[C@@H](C(=O)N2CCC(c3ncnn3-c3ccc(F)c(Cl)c3)CC2)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is LTDYFONYANAGOR-UNVFRBQDSA-N. The full InChI is InChI=1S/C26H27ClF3N5O/c1-26(31)12-19(18-4-2-16(28)10-23(18)30)20(13-26)25(36)34-8-6-15(7-9-34)24-32-14-33-35(24)17-3-5-22(29)21(27)11-17/h2-5,10-11,14-15,19-20H,6-9,12-13,31H2,1H3/t19-,20+,26-/m0/s1.
What are the key properties of [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
[(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 517.98 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 70690053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).