(3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C16H24F3N3O2 — CID 128864559

IUPAC(3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)C2CN(C3CCCCC3)C2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H24F3N3O2/c17-16(18,19)13-9-22(8-12(13)14(20)23)15(24)10-6-21(7-10)11-4-2-1-3-5-11/h10-13H,1-9H2,(H2,20,23)/t12-,13-/m1/s1
InChIKeyLVUGZYDGLSUPCA-CHWSQXEVSA-N
MW347.38 g/mol
LogP1.37
Rot. Bonds3

About (3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 128864559) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is (3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID128864559
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name(3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)C2CN(C3CCCCC3)C2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H24F3N3O2/c17-16(18,19)13-9-22(8-12(13)14(20)23)15(24)10-6-21(7-10)11-4-2-1-3-5-11/h10-13H,1-9H2,(H2,20,23)/t12-,13-/m1/s1
InChIKeyLVUGZYDGLSUPCA-CHWSQXEVSA-N
XLogP1.37
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(1-carbamoylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951785
(3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951605
(3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 154796950
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 103857587
2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 4206055
trans-(1R,2R)-2-(trifluoromethyl)cyclobutane-1-carboxamide
CID 154876152
(3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963602
(3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 126819014
azepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone
CID 115583695
1-cyclohexylpyrrolidine-3-carboxamide;hydrochloride
CID 67294203
(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950466
1-cyclodecyl-5-propan-2-ylpiperidine-3-carboxamide
CID 137413174

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 128864559) is (3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(C(=O)C2CN(C3CCCCC3)C2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is LVUGZYDGLSUPCA-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c17-16(18,19)13-9-22(8-12(13)14(20)23)15(24)10-6-21(7-10)11-4-2-1-3-5-11/h10-13H,1-9H2,(H2,20,23)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 347.38 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 128864559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).