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KOUDPPZGSNDRHZ-UHFFFAOYSA-N

C29H34F2N6O — CID 19741619

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(2-cyclohexylethyl)-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCCc1c(C(F)F)n(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H34F2N6O/c1-2-8-25-26(27(30)31)36(18-17-20-9-4-3-5-10-20)29(38)37(25)19-21-13-15-22(16-14-21)23-11-6-7-12-24(23)28-32-34-35-33-28/h6-7,11-16,20,27H,2-5,8-10,17-19H2,1H3,(H,32,33,34,35)
InChIKeyKOUDPPZGSNDRHZ-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.41
Rot. Bonds10

About KOUDPPZGSNDRHZ-UHFFFAOYSA-N

KOUDPPZGSNDRHZ-UHFFFAOYSA-N (PubChem CID 19741619) has the molecular formula C29H34F2N6O and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

Compound NameKOUDPPZGSNDRHZ-UHFFFAOYSA-N
PubChem CID19741619
Molecular FormulaC29H34F2N6O
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name1-(2-cyclohexylethyl)-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCCc1c(C(F)F)n(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H34F2N6O/c1-2-8-25-26(27(30)31)36(18-17-20-9-4-3-5-10-20)29(38)37(25)19-21-13-15-22(16-14-21)23-11-6-7-12-24(23)28-32-34-35-33-28/h6-7,11-16,20,27H,2-5,8-10,17-19H2,1H3,(H,32,33,34,35)
InChIKeyKOUDPPZGSNDRHZ-UHFFFAOYSA-N
XLogP6.41
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of KOUDPPZGSNDRHZ-UHFFFAOYSA-N?
The IUPAC name of KOUDPPZGSNDRHZ-UHFFFAOYSA-N (CID 19741619) is 1-(2-cyclohexylethyl)-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.
What is the SMILES notation for KOUDPPZGSNDRHZ-UHFFFAOYSA-N?
The canonical SMILES for KOUDPPZGSNDRHZ-UHFFFAOYSA-N is CCCc1c(C(F)F)n(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of KOUDPPZGSNDRHZ-UHFFFAOYSA-N?
The InChIKey is KOUDPPZGSNDRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N6O/c1-2-8-25-26(27(30)31)36(18-17-20-9-4-3-5-10-20)29(38)37(25)19-21-13-15-22(16-14-21)23-11-6-7-12-24(23)28-32-34-35-33-28/h6-7,11-16,20,27H,2-5,8-10,17-19H2,1H3,(H,32,33,34,35).
What are the key properties of KOUDPPZGSNDRHZ-UHFFFAOYSA-N?
KOUDPPZGSNDRHZ-UHFFFAOYSA-N has a molecular weight of 520.63 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for KOUDPPZGSNDRHZ-UHFFFAOYSA-N is sourced from PubChem (CID 19741619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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