(2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide

C14H21F3N2O2 — CID 164633829

IUPAC(2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide
SMILESO=C1CCCC[C@@H](C(=O)N(CCC(F)(F)F)CC2CC2)N1
InChIInChI=1S/C14H21F3N2O2/c15-14(16,17)7-8-19(9-10-5-6-10)13(21)11-3-1-2-4-12(20)18-11/h10-11H,1-9H2,(H,18,20)/t11-/m0/s1
InChIKeyXOXNNOKTUIHTKD-NSHDSACASA-N
MW306.33 g/mol
LogP2.24
Rot. Bonds5

About (2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide

(2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide (PubChem CID 164633829) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is (2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide
PubChem CID164633829
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name(2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide
SMILESO=C1CCCC[C@@H](C(=O)N(CCC(F)(F)F)CC2CC2)N1
InChIInChI=1S/C14H21F3N2O2/c15-14(16,17)7-8-19(9-10-5-6-10)13(21)11-3-1-2-4-12(20)18-11/h10-11H,1-9H2,(H,18,20)/t11-/m0/s1
InChIKeyXOXNNOKTUIHTKD-NSHDSACASA-N
XLogP2.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide?
The IUPAC name of (2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide (CID 164633829) is (2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide.
What is the SMILES notation for (2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide?
The canonical SMILES for (2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide is O=C1CCCC[C@@H](C(=O)N(CCC(F)(F)F)CC2CC2)N1.
What is the InChIKey of (2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide?
The InChIKey is XOXNNOKTUIHTKD-NSHDSACASA-N. The full InChI is InChI=1S/C14H21F3N2O2/c15-14(16,17)7-8-19(9-10-5-6-10)13(21)11-3-1-2-4-12(20)18-11/h10-11H,1-9H2,(H,18,20)/t11-/m0/s1.
What are the key properties of (2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide?
(2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide has a molecular weight of 306.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide is sourced from PubChem (CID 164633829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).