(2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide

C19H25FN4O — CID 95336773

IUPAC(2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide
SMILESN#Cc1c(F)cccc1N1CCC([C@@H]2CCCCCN2C(N)=O)CC1
InChIInChI=1S/C19H25FN4O/c20-16-5-4-7-18(15(16)13-21)23-11-8-14(9-12-23)17-6-2-1-3-10-24(17)19(22)25/h4-5,7,14,17H,1-3,6,8-12H2,(H2,22,25)/t17-/m0/s1
InChIKeyDOCYLRDFCMOHKF-KRWDZBQOSA-N
MW344.43 g/mol
LogP3.24
Rot. Bonds2

About (2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide

(2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide (PubChem CID 95336773) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is (2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide
PubChem CID95336773
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name(2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide
SMILESN#Cc1c(F)cccc1N1CCC([C@@H]2CCCCCN2C(N)=O)CC1
InChIInChI=1S/C19H25FN4O/c20-16-5-4-7-18(15(16)13-21)23-11-8-14(9-12-23)17-6-2-1-3-10-24(17)19(22)25/h4-5,7,14,17H,1-3,6,8-12H2,(H2,22,25)/t17-/m0/s1
InChIKeyDOCYLRDFCMOHKF-KRWDZBQOSA-N
XLogP3.24
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide?
The IUPAC name of (2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide (CID 95336773) is (2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide.
What is the SMILES notation for (2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide?
The canonical SMILES for (2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide is N#Cc1c(F)cccc1N1CCC([C@@H]2CCCCCN2C(N)=O)CC1.
What is the InChIKey of (2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide?
The InChIKey is DOCYLRDFCMOHKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25FN4O/c20-16-5-4-7-18(15(16)13-21)23-11-8-14(9-12-23)17-6-2-1-3-10-24(17)19(22)25/h4-5,7,14,17H,1-3,6,8-12H2,(H2,22,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide?
(2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide has a molecular weight of 344.43 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide is sourced from PubChem (CID 95336773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).