[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid

C18H13ClF4N4O3 — CID 138544908

IUPAC[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid
SMILESO=C(O)N[C@H](COc1ccc(F)cc1F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C18H13ClF4N4O3/c19-11-3-1-9(5-14(11)27-17(16(22)23)24-8-25-27)13(26-18(28)29)7-30-15-4-2-10(20)6-12(15)21/h1-6,8,13,16,26H,7H2,(H,28,29)/t13-/m1/s1
InChIKeyWDCJMBHUQUHCCE-CYBMUJFWSA-N
MW444.77 g/mol
LogP4.52
Rot. Bonds7

About [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid

[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid (PubChem CID 138544908) has the molecular formula C18H13ClF4N4O3 and a molecular weight of 444.77 g/mol. Its IUPAC name is [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid
PubChem CID138544908
Molecular FormulaC18H13ClF4N4O3
Molecular Weight444.77 g/mol
Exact Mass444.06
IUPAC Name[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid
SMILESO=C(O)N[C@H](COc1ccc(F)cc1F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C18H13ClF4N4O3/c19-11-3-1-9(5-14(11)27-17(16(22)23)24-8-25-27)13(26-18(28)29)7-30-15-4-2-10(20)6-12(15)21/h1-6,8,13,16,26H,7H2,(H,28,29)/t13-/m1/s1
InChIKeyWDCJMBHUQUHCCE-CYBMUJFWSA-N
XLogP4.52
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.77
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[(4R)-2-amino-4-(2,3-difluoro-4-methoxyphenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 138552505
N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
CID 70802569
[2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid
CID 126644214
[1-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid
CID 138544910
(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine
CID 138545256
tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamate
CID 138552070
tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate
CID 138552491
1-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine
CID 138732946
tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate
CID 142558899
[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane
CID 142559045
[2-[(4R)-2-amino-4-(2,3-difluoro-4-methoxyphenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 155110400
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 155110414

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid?
The IUPAC name of [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid (CID 138544908) is [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid is O=C(O)N[C@H](COc1ccc(F)cc1F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid?
The InChIKey is WDCJMBHUQUHCCE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H13ClF4N4O3/c19-11-3-1-9(5-14(11)27-17(16(22)23)24-8-25-27)13(26-18(28)29)7-30-15-4-2-10(20)6-12(15)21/h1-6,8,13,16,26H,7H2,(H,28,29)/t13-/m1/s1.
What are the key properties of [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid?
[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid has a molecular weight of 444.77 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamic acid is sourced from PubChem (CID 138544908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).