N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide

C14H13ClF5N5O — CID 138552404

IUPACN-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide
SMILESN[C@H](CNC(=O)CC(F)(F)F)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C14H13ClF5N5O/c15-9-2-1-7(10(21)5-22-11(26)4-14(18,19)20)3-8(9)12-23-6-24-25(12)13(16)17/h1-3,6,10,13H,4-5,21H2,(H,22,26)/t10-/m1/s1
InChIKeyLQRXZHCOLYZBDN-SNVBAGLBSA-N
MW397.74 g/mol
LogP3.06
Rot. Bonds6

About N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide

N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide (PubChem CID 138552404) has the molecular formula C14H13ClF5N5O and a molecular weight of 397.74 g/mol. Its IUPAC name is N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide
PubChem CID138552404
Molecular FormulaC14H13ClF5N5O
Molecular Weight397.74 g/mol
Exact Mass397.07
IUPAC NameN-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide
SMILESN[C@H](CNC(=O)CC(F)(F)F)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C14H13ClF5N5O/c15-9-2-1-7(10(21)5-22-11(26)4-14(18,19)20)3-8(9)12-23-6-24-25(12)13(16)17/h1-3,6,10,13H,4-5,21H2,(H,22,26)/t10-/m1/s1
InChIKeyLQRXZHCOLYZBDN-SNVBAGLBSA-N
XLogP3.06
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide (CID 138552404) is N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide is N[C@H](CNC(=O)CC(F)(F)F)c1ccc(Cl)c(-c2ncnn2C(F)F)c1.
What is the InChIKey of N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
The InChIKey is LQRXZHCOLYZBDN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H13ClF5N5O/c15-9-2-1-7(10(21)5-22-11(26)4-14(18,19)20)3-8(9)12-23-6-24-25(12)13(16)17/h1-3,6,10,13H,4-5,21H2,(H,22,26)/t10-/m1/s1.
What are the key properties of N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide has a molecular weight of 397.74 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 138552404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).