(2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide

C29H35ClFN3O2 — CID 42605698

IUPAC(2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide
SMILESCc1cc(Cl)ccc1OCc1nc2ccc(F)cc2n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H35ClFN3O2/c1-19-16-21(30)12-15-26(19)36-18-27-33-24-14-13-22(31)17-25(24)34(27)28(20-8-4-2-5-9-20)29(35)32-23-10-6-3-7-11-23/h12-17,20,23,28H,2-11,18H2,1H3,(H,32,35)/t28-/m0/s1
InChIKeyMAXDJYGVHNACQO-NDEPHWFRSA-N
MW512.07 g/mol
LogP7.29
Rot. Bonds7

About (2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide

(2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide (PubChem CID 42605698) has the molecular formula C29H35ClFN3O2 and a molecular weight of 512.07 g/mol. Its IUPAC name is (2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide.

Molecular Properties

Compound Name(2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide
PubChem CID42605698
Molecular FormulaC29H35ClFN3O2
Molecular Weight512.07 g/mol
Exact Mass511.24
IUPAC Name(2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide
SMILESCc1cc(Cl)ccc1OCc1nc2ccc(F)cc2n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H35ClFN3O2/c1-19-16-21(30)12-15-26(19)36-18-27-33-24-14-13-22(31)17-25(24)34(27)28(20-8-4-2-5-9-20)29(35)32-23-10-6-3-7-11-23/h12-17,20,23,28H,2-11,18H2,1H3,(H,32,35)/t28-/m0/s1
InChIKeyMAXDJYGVHNACQO-NDEPHWFRSA-N
XLogP7.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.07
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The IUPAC name of (2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide (CID 42605698) is (2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide.
What is the SMILES notation for (2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The canonical SMILES for (2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide is Cc1cc(Cl)ccc1OCc1nc2ccc(F)cc2n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1.
What is the InChIKey of (2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The InChIKey is MAXDJYGVHNACQO-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H35ClFN3O2/c1-19-16-21(30)12-15-26(19)36-18-27-33-24-14-13-22(31)17-25(24)34(27)28(20-8-4-2-5-9-20)29(35)32-23-10-6-3-7-11-23/h12-17,20,23,28H,2-11,18H2,1H3,(H,32,35)/t28-/m0/s1.
What are the key properties of (2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
(2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide has a molecular weight of 512.07 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(4-chloro-2-methylphenoxy)methyl]-6-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide is sourced from PubChem (CID 42605698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).