(3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C11H14F3N3O — CID 120942857

IUPAC(3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(Cc2cc[nH]c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)9-6-17(5-8(9)10(15)18)4-7-1-2-16-3-7/h1-3,8-9,16H,4-6H2,(H2,15,18)/t8-,9-/m1/s1
InChIKeyFVVUMVXMDIBSMJ-RKDXNWHRSA-N
MW261.25 g/mol
LogP1.11
Rot. Bonds3

About (3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120942857) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is (3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120942857
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name(3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(Cc2cc[nH]c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)9-6-17(5-8(9)10(15)18)4-7-1-2-16-3-7/h1-3,8-9,16H,4-6H2,(H2,15,18)/t8-,9-/m1/s1
InChIKeyFVVUMVXMDIBSMJ-RKDXNWHRSA-N
XLogP1.11
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120942857) is (3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(Cc2cc[nH]c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is FVVUMVXMDIBSMJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H14F3N3O/c12-11(13,14)9-6-17(5-8(9)10(15)18)4-7-1-2-16-3-7/h1-3,8-9,16H,4-6H2,(H2,15,18)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 261.25 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1H-pyrrol-3-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120942857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).