(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

C13H14ClF3N2O2 — CID 120783138

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)O1
InChIInChI=1S/C13H14ClF3N2O2/c14-10-3-1-7(5-9(10)13(15,16)17)19-12(20)11-4-2-8(6-18)21-11/h1,3,5,8,11H,2,4,6,18H2,(H,19,20)/t8-,11+/m1/s1
InChIKeyNZJNNNLJKFDGSB-KCJUWKMLSA-N
MW322.71 g/mol
LogP2.80
Rot. Bonds3

About (2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide (PubChem CID 120783138) has the molecular formula C13H14ClF3N2O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
PubChem CID120783138
Molecular FormulaC13H14ClF3N2O2
Molecular Weight322.71 g/mol
Exact Mass322.07
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)O1
InChIInChI=1S/C13H14ClF3N2O2/c14-10-3-1-7(5-9(10)13(15,16)17)19-12(20)11-4-2-8(6-18)21-11/h1,3,5,8,11H,2,4,6,18H2,(H,19,20)/t8-,11+/m1/s1
InChIKeyNZJNNNLJKFDGSB-KCJUWKMLSA-N
XLogP2.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787010
(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
CID 120783154
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide
CID 120790754
(2S,5R)-5-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 120782892
(2S,5R)-5-(aminomethyl)-N-(4-bromo-3-fluorophenyl)oxolane-2-carboxamide
CID 120785826
(2S,5R)-5-(aminomethyl)-N-[4-[2-(trifluoromethyl)phenoxy]phenyl]oxolane-2-carboxamide
CID 120790256
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride
CID 120790753
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide (CID 120783138) is (2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The InChIKey is NZJNNNLJKFDGSB-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2/c14-10-3-1-7(5-9(10)13(15,16)17)19-12(20)11-4-2-8(6-18)21-11/h1,3,5,8,11H,2,4,6,18H2,(H,19,20)/t8-,11+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide has a molecular weight of 322.71 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 120783138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).