[(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

C31H33ClF7N7O4 — CID 155110414

IUPAC[(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
SMILESCOc1ccc(C(=O)N(/C(N)=N/CCC(C)(C)C)[C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)c(F)c1F
InChIInChI=1S/C31H33ClF7N7O4/c1-29(2,3)11-12-41-27(40)45(26(47)17-6-8-21(49-4)23(34)22(17)33)20(14-50-28(48)44-30(9-10-30)31(37,38)39)16-5-7-18(32)19(13-16)46-25(24(35)36)42-15-43-46/h5-8,13,15,20,24H,9-12,14H2,1-4H3,(H2,40,41)(H,44,48)/t20-/m1/s1
InChIKeyKYZYJCGKMVJZHQ-HXUWFJFHSA-N
MW736.09 g/mol
LogP6.90
Rot. Bonds11

About [(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

[(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 (PubChem CID 155110414) has the molecular formula C31H33ClF7N7O4 and a molecular weight of 736.09 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155110414
Molecular FormulaC31H33ClF7N7O4
Molecular Weight736.09 g/mol
Exact Mass735.22
IUPAC Name[(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
SMILESCOc1ccc(C(=O)N(/C(N)=N/CCC(C)(C)C)[C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)c(F)c1F
InChIInChI=1S/C31H33ClF7N7O4/c1-29(2,3)11-12-41-27(40)45(26(47)17-6-8-21(49-4)23(34)22(17)33)20(14-50-28(48)44-30(9-10-30)31(37,38)39)16-5-7-18(32)19(13-16)46-25(24(35)36)42-15-43-46/h5-8,13,15,20,24H,9-12,14H2,1-4H3,(H2,40,41)(H,44,48)/t20-/m1/s1
InChIKeyKYZYJCGKMVJZHQ-HXUWFJFHSA-N
XLogP6.90
TPSA136.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.09
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2,3-difluoro-4-methoxybenzoyl)-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C(=O)N(/C(N)=N/CCC(C)(C)C)[C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)c(F)c1F.
What is the InChIKey of [(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?
The InChIKey is KYZYJCGKMVJZHQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H33ClF7N7O4/c1-29(2,3)11-12-41-27(40)45(26(47)17-6-8-21(49-4)23(34)22(17)33)20(14-50-28(48)44-30(9-10-30)31(37,38)39)16-5-7-18(32)19(13-16)46-25(24(35)36)42-15-43-46/h5-8,13,15,20,24H,9-12,14H2,1-4H3,(H2,40,41)(H,44,48)/t20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 736.09 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(2,3-difluoro-4-methoxybenzoyl)-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 155110414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).