N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

C21H28ClF2N3O4 — CID 122498121

IUPACN-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(Cl)cc(OCC(F)F)cc3n2C)CC1
InChIInChI=1S/C21H28ClF2N3O4/c1-12(25-13(2)28)10-29-14-4-6-15(7-5-14)31-21-26-20-17(22)8-16(30-11-19(23)24)9-18(20)27(21)3/h8-9,12,14-15,19H,4-7,10-11H2,1-3H3,(H,25,28)/t12-,14?,15?/m0/s1
InChIKeyUDOIDAPHWMKYEP-GRTSSRMGSA-N
MW459.92 g/mol
LogP4.10
Rot. Bonds9

About N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122498121) has the molecular formula C21H28ClF2N3O4 and a molecular weight of 459.92 g/mol. Its IUPAC name is N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122498121
Molecular FormulaC21H28ClF2N3O4
Molecular Weight459.92 g/mol
Exact Mass459.17
IUPAC NameN-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(Cl)cc(OCC(F)F)cc3n2C)CC1
InChIInChI=1S/C21H28ClF2N3O4/c1-12(25-13(2)28)10-29-14-4-6-15(7-5-14)31-21-26-20-17(22)8-16(30-11-19(23)24)9-18(20)27(21)3/h8-9,12,14-15,19H,4-7,10-11H2,1-3H3,(H,25,28)/t12-,14?,15?/m0/s1
InChIKeyUDOIDAPHWMKYEP-GRTSSRMGSA-N
XLogP4.10
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.92
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122498121) is N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(Cl)cc(OCC(F)F)cc3n2C)CC1.
What is the InChIKey of N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is UDOIDAPHWMKYEP-GRTSSRMGSA-N. The full InChI is InChI=1S/C21H28ClF2N3O4/c1-12(25-13(2)28)10-29-14-4-6-15(7-5-14)31-21-26-20-17(22)8-16(30-11-19(23)24)9-18(20)27(21)3/h8-9,12,14-15,19H,4-7,10-11H2,1-3H3,(H,25,28)/t12-,14?,15?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 459.92 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122498121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).