cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide

C21H24FN3O3 — CID 53373586

IUPACcis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCOc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIInChI=1S/C21H24FN3O3/c1-13(26)24-17-5-3-4-15(10-17)21(27)25-20-11-14(8-9-23-20)18-7-6-16(22)12-19(18)28-2/h6-9,11-12,15,17H,3-5,10H2,1-2H3,(H,24,26)(H,23,25,27)/t15-,17+/m0/s1
InChIKeyQNWXRLPZIFMTBK-DOTOQJQBSA-N
MW385.44 g/mol
LogP3.53
Rot. Bonds5

About cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide

cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 53373586) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID53373586
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Namecis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCOc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIInChI=1S/C21H24FN3O3/c1-13(26)24-17-5-3-4-15(10-17)21(27)25-20-11-14(8-9-23-20)18-7-6-16(22)12-19(18)28-2/h6-9,11-12,15,17H,3-5,10H2,1-2H3,(H,24,26)(H,23,25,27)/t15-,17+/m0/s1
InChIKeyQNWXRLPZIFMTBK-DOTOQJQBSA-N
XLogP3.53
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide (CID 53373586) is cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide is COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1.
What is the InChIKey of cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is QNWXRLPZIFMTBK-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-13(26)24-17-5-3-4-15(10-17)21(27)25-20-11-14(8-9-23-20)18-7-6-16(22)12-19(18)28-2/h6-9,11-12,15,17H,3-5,10H2,1-2H3,(H,24,26)(H,23,25,27)/t15-,17+/m0/s1.
What are the key properties of cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide?
cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 53373586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).