cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

C17H18F2N4O4 — CID 120676436

IUPACcis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1c(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H18F2N4O4/c1-9-14(15(24)20-11-3-2-10(8-11)16(25)26)21-22-23(9)12-4-6-13(7-5-12)27-17(18)19/h4-7,10-11,17H,2-3,8H2,1H3,(H,20,24)(H,25,26)/t10-,11+/m0/s1
InChIKeyZSALFWLSHXBRSW-WDEREUQCSA-N
MW380.35 g/mol
LogP2.16
Rot. Bonds6

About cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120676436) has the molecular formula C17H18F2N4O4 and a molecular weight of 380.35 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120676436
Molecular FormulaC17H18F2N4O4
Molecular Weight380.35 g/mol
Exact Mass380.13
IUPAC Namecis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1c(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H18F2N4O4/c1-9-14(15(24)20-11-3-2-10(8-11)16(25)26)21-22-23(9)12-4-6-13(7-5-12)27-17(18)19/h4-7,10-11,17H,2-3,8H2,1H3,(H,20,24)(H,25,26)/t10-,11+/m0/s1
InChIKeyZSALFWLSHXBRSW-WDEREUQCSA-N
XLogP2.16
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677527
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119503210
N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 16654263
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119433022
N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride
CID 119591344
N-cyclohexyl-1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxamide
CID 16654299
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 16654361
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119575012
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride
CID 119575011
N-(4-aminocyclohexyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119475250
1-[4-(difluoromethoxy)phenyl]-N-(3,5-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654326

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120676436) is cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is Cc1c(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)nnn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is ZSALFWLSHXBRSW-WDEREUQCSA-N. The full InChI is InChI=1S/C17H18F2N4O4/c1-9-14(15(24)20-11-3-2-10(8-11)16(25)26)21-22-23(9)12-4-6-13(7-5-12)27-17(18)19/h4-7,10-11,17H,2-3,8H2,1H3,(H,20,24)(H,25,26)/t10-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 380.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120676436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).