[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate

C32H33ClF7N9O3 — CID 155110342

IUPAC[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NCC(F)(F)F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C32H33ClF7N9O3/c1-31(2,3)10-11-42-29(41)48(27(50)19-6-4-18(5-7-19)21-13-45-47(14-21)28(36)37)24(15-52-30(51)43-16-32(38,39)40)20-8-9-22(33)23(12-20)49-26(25(34)35)44-17-46-49/h4-9,12-14,17,24-25,28H,10-11,15-16H2,1-3H3,(H2,41,42)(H,43,51)/t24-/m1/s1
InChIKeyYDGYOUURXGQZLW-XMMPIXPASA-N
MW760.12 g/mol
LogP7.34
Rot. Bonds12

About [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate

[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 155110342) has the molecular formula C32H33ClF7N9O3 and a molecular weight of 760.12 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate
PubChem CID155110342
Molecular FormulaC32H33ClF7N9O3
Molecular Weight760.12 g/mol
Exact Mass759.23
IUPAC Name[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NCC(F)(F)F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C32H33ClF7N9O3/c1-31(2,3)10-11-42-29(41)48(27(50)19-6-4-18(5-7-19)21-13-45-47(14-21)28(36)37)24(15-52-30(51)43-16-32(38,39)40)20-8-9-22(33)23(12-20)49-26(25(34)35)44-17-46-49/h4-9,12-14,17,24-25,28H,10-11,15-16H2,1-3H3,(H2,41,42)(H,43,51)/t24-/m1/s1
InChIKeyYDGYOUURXGQZLW-XMMPIXPASA-N
XLogP7.34
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.12
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate (CID 155110342) is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NCC(F)(F)F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is YDGYOUURXGQZLW-XMMPIXPASA-N. The full InChI is InChI=1S/C32H33ClF7N9O3/c1-31(2,3)10-11-42-29(41)48(27(50)19-6-4-18(5-7-19)21-13-45-47(14-21)28(36)37)24(15-52-30(51)43-16-32(38,39)40)20-8-9-22(33)23(12-20)49-26(25(34)35)44-17-46-49/h4-9,12-14,17,24-25,28H,10-11,15-16H2,1-3H3,(H2,41,42)(H,43,51)/t24-/m1/s1.
What are the key properties of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate?
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 760.12 g/mol, XLogP of 7.34, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 155110342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).