N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline

C28H34FN4O2P — CID 176970173

IUPACN-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline
SMILESCCC(Nc1ccc(P)c(F)c1)c1nc2cc(-c3c(C)noc3C)ccc2n1C1CCC(OC)CC1
InChIInChI=1S/C28H34FN4O2P/c1-5-23(30-19-7-13-26(36)22(29)15-19)28-31-24-14-18(27-16(2)32-35-17(27)3)6-12-25(24)33(28)20-8-10-21(34-4)11-9-20/h6-7,12-15,20-21,23,30H,5,8-11,36H2,1-4H3
InChIKeyLBJBMQQIXLHKNL-UHFFFAOYSA-N
MW508.58 g/mol
LogP6.64
Rot. Bonds7

About N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline

N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline (PubChem CID 176970173) has the molecular formula C28H34FN4O2P and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline.

Molecular Properties

Compound NameN-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline
PubChem CID176970173
Molecular FormulaC28H34FN4O2P
Molecular Weight508.58 g/mol
Exact Mass508.24
IUPAC NameN-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline
SMILESCCC(Nc1ccc(P)c(F)c1)c1nc2cc(-c3c(C)noc3C)ccc2n1C1CCC(OC)CC1
InChIInChI=1S/C28H34FN4O2P/c1-5-23(30-19-7-13-26(36)22(29)15-19)28-31-24-14-18(27-16(2)32-35-17(27)3)6-12-25(24)33(28)20-8-10-21(34-4)11-9-20/h6-7,12-15,20-21,23,30H,5,8-11,36H2,1-4H3
InChIKeyLBJBMQQIXLHKNL-UHFFFAOYSA-N
XLogP6.64
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(3-fluoro-2-methoxyphenyl)methyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 175928577
tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate
CID 164851405
1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 139035552
4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 170058495
(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-methylimidazolidin-2-one
CID 171414189
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 134457368
3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-oxazinan-2-one
CID 175108246
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3,3-difluoropyrrolidin-2-one
CID 177380219
(1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one
CID 164851377
5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 154948466
4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 122649160
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457333

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline?
The IUPAC name of N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline (CID 176970173) is N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline.
What is the SMILES notation for N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline?
The canonical SMILES for N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline is CCC(Nc1ccc(P)c(F)c1)c1nc2cc(-c3c(C)noc3C)ccc2n1C1CCC(OC)CC1.
What is the InChIKey of N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline?
The InChIKey is LBJBMQQIXLHKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN4O2P/c1-5-23(30-19-7-13-26(36)22(29)15-19)28-31-24-14-18(27-16(2)32-35-17(27)3)6-12-25(24)33(28)20-8-10-21(34-4)11-9-20/h6-7,12-15,20-21,23,30H,5,8-11,36H2,1-4H3.
What are the key properties of N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline?
N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline has a molecular weight of 508.58 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline is sourced from PubChem (CID 176970173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).