N-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine

C19H20Cl2F3N3 — CID 67532007

IUPACN-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCCN(C[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H20Cl2F3N3/c1-2-27(18-6-4-14(9-26-18)19(22,23)24)11-13-8-25-10-15(13)12-3-5-16(20)17(21)7-12/h3-7,9,13,15,25H,2,8,10-11H2,1H3/t13-,15-/m1/s1
InChIKeyVYYGTNWWBBPOJE-UKRRQHHQSA-N
MW418.29 g/mol
LogP5.24
Rot. Bonds5

About N-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine

N-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 67532007) has the molecular formula C19H20Cl2F3N3 and a molecular weight of 418.29 g/mol. Its IUPAC name is N-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID67532007
Molecular FormulaC19H20Cl2F3N3
Molecular Weight418.29 g/mol
Exact Mass417.10
IUPAC NameN-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCCN(C[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H20Cl2F3N3/c1-2-27(18-6-4-14(9-26-18)19(22,23)24)11-13-8-25-10-15(13)12-3-5-16(20)17(21)7-12/h3-7,9,13,15,25H,2,8,10-11H2,1H3/t13-,15-/m1/s1
InChIKeyVYYGTNWWBBPOJE-UKRRQHHQSA-N
XLogP5.24
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.29
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine (CID 67532007) is N-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine is CCN(C[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VYYGTNWWBBPOJE-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H20Cl2F3N3/c1-2-27(18-6-4-14(9-26-18)19(22,23)24)11-13-8-25-10-15(13)12-3-5-16(20)17(21)7-12/h3-7,9,13,15,25H,2,8,10-11H2,1H3/t13-,15-/m1/s1.
What are the key properties of N-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine?
N-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 418.29 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 67532007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).