[(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid

C33H32ClF5N10O5 — CID 138732792

IUPAC[(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)O)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3nn[nH]n3)c2)C1=O
InChIInChI=1S/C33H32ClF5N10O5/c1-30(2,3)16-32(20-7-4-17(5-8-20)19-13-40-48(14-19)26(35)36)25(50)49(27(42-32)41-28(51)52)23(15-54-29(53)43-31(10-11-31)33(37,38)39)18-6-9-22(34)21(12-18)24-44-46-47-45-24/h4-9,12-14,23,26H,10-11,15-16H2,1-3H3,(H,41,42)(H,43,53)(H,51,52)(H,44,45,46,47)/t23-,32-/m1/s1
InChIKeyJNULXAPEJNQKMU-JIYROHSKSA-N
MW779.13 g/mol
LogP6.44
Rot. Bonds10

About [(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid

[(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid (PubChem CID 138732792) has the molecular formula C33H32ClF5N10O5 and a molecular weight of 779.13 g/mol. Its IUPAC name is [(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
PubChem CID138732792
Molecular FormulaC33H32ClF5N10O5
Molecular Weight779.13 g/mol
Exact Mass778.22
IUPAC Name[(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)O)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3nn[nH]n3)c2)C1=O
InChIInChI=1S/C33H32ClF5N10O5/c1-30(2,3)16-32(20-7-4-17(5-8-20)19-13-40-48(14-19)26(35)36)25(50)49(27(42-32)41-28(51)52)23(15-54-29(53)43-31(10-11-31)33(37,38)39)18-6-9-22(34)21(12-18)24-44-46-47-45-24/h4-9,12-14,23,26H,10-11,15-16H2,1-3H3,(H,41,42)(H,43,53)(H,51,52)(H,44,45,46,47)/t23-,32-/m1/s1
InChIKeyJNULXAPEJNQKMU-JIYROHSKSA-N
XLogP6.44
TPSA192.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.13
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid?
The IUPAC name of [(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid (CID 138732792) is [(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid.
What is the SMILES notation for [(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid?
The canonical SMILES for [(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)O)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3nn[nH]n3)c2)C1=O.
What is the InChIKey of [(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid?
The InChIKey is JNULXAPEJNQKMU-JIYROHSKSA-N. The full InChI is InChI=1S/C33H32ClF5N10O5/c1-30(2,3)16-32(20-7-4-17(5-8-20)19-13-40-48(14-19)26(35)36)25(50)49(27(42-32)41-28(51)52)23(15-54-29(53)43-31(10-11-31)33(37,38)39)18-6-9-22(34)21(12-18)24-44-46-47-45-24/h4-9,12-14,23,26H,10-11,15-16H2,1-3H3,(H,41,42)(H,43,53)(H,51,52)(H,44,45,46,47)/t23-,32-/m1/s1.
What are the key properties of [(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid?
[(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid has a molecular weight of 779.13 g/mol, XLogP of 6.44, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid is sourced from PubChem (CID 138732792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).