(3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C16H21F4N3O — CID 120941768

IUPAC(3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN(C)Cc1cc(CNC(=O)[C@@H]2CNC[C@H]2C(F)(F)F)ccc1F
InChIInChI=1S/C16H21F4N3O/c1-23(2)9-11-5-10(3-4-14(11)17)6-22-15(24)12-7-21-8-13(12)16(18,19)20/h3-5,12-13,21H,6-9H2,1-2H3,(H,22,24)/t12-,13-/m1/s1
InChIKeyJDNVLUDTSUKLJO-CHWSQXEVSA-N
MW347.36 g/mol
LogP1.90
Rot. Bonds5

About (3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120941768) has the molecular formula C16H21F4N3O and a molecular weight of 347.36 g/mol. Its IUPAC name is (3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120941768
Molecular FormulaC16H21F4N3O
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name(3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN(C)Cc1cc(CNC(=O)[C@@H]2CNC[C@H]2C(F)(F)F)ccc1F
InChIInChI=1S/C16H21F4N3O/c1-23(2)9-11-5-10(3-4-14(11)17)6-22-15(24)12-7-21-8-13(12)16(18,19)20/h3-5,12-13,21H,6-9H2,1-2H3,(H,22,24)/t12-,13-/m1/s1
InChIKeyJDNVLUDTSUKLJO-CHWSQXEVSA-N
XLogP1.90
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120941768) is (3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CN(C)Cc1cc(CNC(=O)[C@@H]2CNC[C@H]2C(F)(F)F)ccc1F.
What is the InChIKey of (3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is JDNVLUDTSUKLJO-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H21F4N3O/c1-23(2)9-11-5-10(3-4-14(11)17)6-22-15(24)12-7-21-8-13(12)16(18,19)20/h3-5,12-13,21H,6-9H2,1-2H3,(H,22,24)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 347.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120941768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).