cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide

C27H35FN4O2 — CID 167688518

IUPACcis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide
SMILESCCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(C3=CC4C(N=CN4C(C)C)C(F)=C3)c(C)cn2)C1
InChIInChI=1S/C27H35FN4O2/c1-5-21(33)10-18-7-6-8-19(9-18)27(34)31-25-13-22(17(4)14-29-25)20-11-23(28)26-24(12-20)32(15-30-26)16(2)3/h11-16,18-19,24,26H,5-10H2,1-4H3,(H,29,31,34)/t18-,19+,24?,26?/m1/s1
InChIKeyOVHGOSLARADOKX-ZSHFYGRISA-N
MW466.60 g/mol
LogP5.24
Rot. Bonds7

About cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide

cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide (PubChem CID 167688518) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide
PubChem CID167688518
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Namecis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide
SMILESCCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(C3=CC4C(N=CN4C(C)C)C(F)=C3)c(C)cn2)C1
InChIInChI=1S/C27H35FN4O2/c1-5-21(33)10-18-7-6-8-19(9-18)27(34)31-25-13-22(17(4)14-29-25)20-11-23(28)26-24(12-20)32(15-30-26)16(2)3/h11-16,18-19,24,26H,5-10H2,1-4H3,(H,29,31,34)/t18-,19+,24?,26?/m1/s1
InChIKeyOVHGOSLARADOKX-ZSHFYGRISA-N
XLogP5.24
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide (CID 167688518) is cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide is CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(C3=CC4C(N=CN4C(C)C)C(F)=C3)c(C)cn2)C1.
What is the InChIKey of cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide?
The InChIKey is OVHGOSLARADOKX-ZSHFYGRISA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-5-21(33)10-18-7-6-8-19(9-18)27(34)31-25-13-22(17(4)14-29-25)20-11-23(28)26-24(12-20)32(15-30-26)16(2)3/h11-16,18-19,24,26H,5-10H2,1-4H3,(H,29,31,34)/t18-,19+,24?,26?/m1/s1.
What are the key properties of cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide?
cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-yl-3a,7a-dihydrobenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 167688518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).