N-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide

C20H26F3NO2 — CID 16725216

IUPACN-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCC1CC1)C1(C(F)(F)F)CC(CCc2ccccc2)CCCO1
InChIInChI=1S/C20H26F3NO2/c21-20(22,23)19(18(25)24-14-17-10-11-17)13-16(7-4-12-26-19)9-8-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,24,25)
InChIKeyYWDHRKWQVZZSFH-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.26
Rot. Bonds6

About N-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide

N-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725216) has the molecular formula C20H26F3NO2 and a molecular weight of 369.43 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725216
Molecular FormulaC20H26F3NO2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC NameN-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCC1CC1)C1(C(F)(F)F)CC(CCc2ccccc2)CCCO1
InChIInChI=1S/C20H26F3NO2/c21-20(22,23)19(18(25)24-14-17-10-11-17)13-16(7-4-12-26-19)9-8-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,24,25)
InChIKeyYWDHRKWQVZZSFH-UHFFFAOYSA-N
XLogP4.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725216) is N-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide is O=C(NCC1CC1)C1(C(F)(F)F)CC(CCc2ccccc2)CCCO1.
What is the InChIKey of N-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is YWDHRKWQVZZSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO2/c21-20(22,23)19(18(25)24-14-17-10-11-17)13-16(7-4-12-26-19)9-8-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,24,25).
What are the key properties of N-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
N-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-(2-phenylethyl)-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).