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

C33H31ClF5IN10O5 — CID 155094538

IUPAC[1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-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)CC1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)O)N([C@H](COC(=O)NC2(C(F)(F)F)CC2I)c2ccc(Cl)c(-c3nn[nH]n3)c2)C1=O
InChIInChI=1S/C33H31ClF5IN10O5/c1-30(2,3)15-31(19-7-4-16(5-8-19)18-12-41-49(13-18)26(35)36)25(51)50(27(43-31)42-28(52)53)22(14-55-29(54)44-32(11-23(32)40)33(37,38)39)17-6-9-21(34)20(10-17)24-45-47-48-46-24/h4-10,12-13,22-23,26H,11,14-15H2,1-3H3,(H,42,43)(H,44,54)(H,52,53)(H,45,46,47,48)/t22-,23?,31?,32?/m1/s1
InChIKeyOLECZAMUTOHMHC-YPFSJCBLSA-N
MW905.02 g/mol
LogP6.85
Rot. Bonds10

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

[1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-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 155094538) has the molecular formula C33H31ClF5IN10O5 and a molecular weight of 905.02 g/mol. Its IUPAC name is [1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-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[1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
PubChem CID155094538
Molecular FormulaC33H31ClF5IN10O5
Molecular Weight905.02 g/mol
Exact Mass904.11
IUPAC Name[1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-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)CC1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)O)N([C@H](COC(=O)NC2(C(F)(F)F)CC2I)c2ccc(Cl)c(-c3nn[nH]n3)c2)C1=O
InChIInChI=1S/C33H31ClF5IN10O5/c1-30(2,3)15-31(19-7-4-16(5-8-19)18-12-41-49(13-18)26(35)36)25(51)50(27(43-31)42-28(52)53)22(14-55-29(54)44-32(11-23(32)40)33(37,38)39)17-6-9-21(34)20(10-17)24-45-47-48-46-24/h4-10,12-13,22-23,26H,11,14-15H2,1-3H3,(H,42,43)(H,44,54)(H,52,53)(H,45,46,47,48)/t22-,23?,31?,32?/m1/s1
InChIKeyOLECZAMUTOHMHC-YPFSJCBLSA-N
XLogP6.85
TPSA192.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.02
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-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 [1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid (CID 155094538) is [1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-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 [1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-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 [1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-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)CC1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)O)N([C@H](COC(=O)NC2(C(F)(F)F)CC2I)c2ccc(Cl)c(-c3nn[nH]n3)c2)C1=O.
What is the InChIKey of [1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-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 OLECZAMUTOHMHC-YPFSJCBLSA-N. The full InChI is InChI=1S/C33H31ClF5IN10O5/c1-30(2,3)15-31(19-7-4-16(5-8-19)18-12-41-49(13-18)26(35)36)25(51)50(27(43-31)42-28(52)53)22(14-55-29(54)44-32(11-23(32)40)33(37,38)39)17-6-9-21(34)20(10-17)24-45-47-48-46-24/h4-10,12-13,22-23,26H,11,14-15H2,1-3H3,(H,42,43)(H,44,54)(H,52,53)(H,45,46,47,48)/t22-,23?,31?,32?/m1/s1.
What are the key properties of [1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid?
[1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-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 905.02 g/mol, XLogP of 6.85, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-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 155094538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).