(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid

C20H28ClF3N2O6 — CID 69059872

IUPAC(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
SMILESCC(C)CN(Cc1cccc(C(F)(F)F)c1Cl)[C@H]1CCNC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H22ClF3N2.C4H6O6/c1-11(2)9-22(13-6-7-21-8-13)10-12-4-3-5-14(15(12)17)16(18,19)20;5-1(3(7)8)2(6)4(9)10/h3-5,11,13,21H,6-10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;/m0./s1
InChIKeyWHQTUWPTZCVBJQ-ZOWNYOTGSA-N
MW484.90 g/mol
LogP2.06
Rot. Bonds8

About (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid

(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid (PubChem CID 69059872) has the molecular formula C20H28ClF3N2O6 and a molecular weight of 484.90 g/mol. Its IUPAC name is (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
PubChem CID69059872
Molecular FormulaC20H28ClF3N2O6
Molecular Weight484.90 g/mol
Exact Mass484.16
IUPAC Name(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
SMILESCC(C)CN(Cc1cccc(C(F)(F)F)c1Cl)[C@H]1CCNC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H22ClF3N2.C4H6O6/c1-11(2)9-22(13-6-7-21-8-13)10-12-4-3-5-14(15(12)17)16(18,19)20;5-1(3(7)8)2(6)4(9)10/h3-5,11,13,21H,6-10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;/m0./s1
InChIKeyWHQTUWPTZCVBJQ-ZOWNYOTGSA-N
XLogP2.06
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.90
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid?
The IUPAC name of (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid (CID 69059872) is (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid is CC(C)CN(Cc1cccc(C(F)(F)F)c1Cl)[C@H]1CCNC1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid?
The InChIKey is WHQTUWPTZCVBJQ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H22ClF3N2.C4H6O6/c1-11(2)9-22(13-6-7-21-8-13)10-12-4-3-5-14(15(12)17)16(18,19)20;5-1(3(7)8)2(6)4(9)10/h3-5,11,13,21H,6-10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;/m0./s1.
What are the key properties of (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid?
(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid has a molecular weight of 484.90 g/mol, XLogP of 2.06, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69059872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).