N-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine

C25H24Cl2F3N3 — CID 67531900

IUPACN-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCN(c1ccc(C(F)(F)F)cn1)C(Cc1ccccc1)[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H24Cl2F3N3/c1-33(24-10-8-18(13-32-24)25(28,29)30)23(11-16-5-3-2-4-6-16)20-15-31-14-19(20)17-7-9-21(26)22(27)12-17/h2-10,12-13,19-20,23,31H,11,14-15H2,1H3/t19-,20+,23?/m1/s1
InChIKeyYDIDYHBKAFBLRR-ZCQKWSGTSA-N
MW494.39 g/mol
LogP6.46
Rot. Bonds6

About N-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine

N-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 67531900) has the molecular formula C25H24Cl2F3N3 and a molecular weight of 494.39 g/mol. Its IUPAC name is N-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID67531900
Molecular FormulaC25H24Cl2F3N3
Molecular Weight494.39 g/mol
Exact Mass493.13
IUPAC NameN-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCN(c1ccc(C(F)(F)F)cn1)C(Cc1ccccc1)[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H24Cl2F3N3/c1-33(24-10-8-18(13-32-24)25(28,29)30)23(11-16-5-3-2-4-6-16)20-15-31-14-19(20)17-7-9-21(26)22(27)12-17/h2-10,12-13,19-20,23,31H,11,14-15H2,1H3/t19-,20+,23?/m1/s1
InChIKeyYDIDYHBKAFBLRR-ZCQKWSGTSA-N
XLogP6.46
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 67531900) is N-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine is CN(c1ccc(C(F)(F)F)cn1)C(Cc1ccccc1)[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is YDIDYHBKAFBLRR-ZCQKWSGTSA-N. The full InChI is InChI=1S/C25H24Cl2F3N3/c1-33(24-10-8-18(13-32-24)25(28,29)30)23(11-16-5-3-2-4-6-16)20-15-31-14-19(20)17-7-9-21(26)22(27)12-17/h2-10,12-13,19-20,23,31H,11,14-15H2,1H3/t19-,20+,23?/m1/s1.
What are the key properties of N-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine?
N-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 494.39 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 67531900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).