(2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide

C23H28ClF3N4O2 — CID 163229166

IUPAC(2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide
SMILESC[C@@H]1[C@H](CO)CCN1C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1
InChIInChI=1S/C23H28ClF3N4O2/c1-13-14(12-32)7-8-31(13)22(33)29-17-4-2-3-16(10-17)28-20-11-21(23(25,26)27)30-19-6-5-15(24)9-18(19)20/h5-6,9,11,13-14,16-17,32H,2-4,7-8,10,12H2,1H3,(H,28,30)(H,29,33)/t13-,14+,16+,17-/m1/s1
InChIKeyBXBGXEXSJAZZSG-YQFWSFKMSA-N
MW484.95 g/mol
LogP5.04
Rot. Bonds4

About (2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide

(2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide (PubChem CID 163229166) has the molecular formula C23H28ClF3N4O2 and a molecular weight of 484.95 g/mol. Its IUPAC name is (2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide
PubChem CID163229166
Molecular FormulaC23H28ClF3N4O2
Molecular Weight484.95 g/mol
Exact Mass484.19
IUPAC Name(2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide
SMILESC[C@@H]1[C@H](CO)CCN1C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1
InChIInChI=1S/C23H28ClF3N4O2/c1-13-14(12-32)7-8-31(13)22(33)29-17-4-2-3-16(10-17)28-20-11-21(23(25,26)27)30-19-6-5-15(24)9-18(19)20/h5-6,9,11,13-14,16-17,32H,2-4,7-8,10,12H2,1H3,(H,28,30)(H,29,33)/t13-,14+,16+,17-/m1/s1
InChIKeyBXBGXEXSJAZZSG-YQFWSFKMSA-N
XLogP5.04
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.95
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide?
The IUPAC name of (2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide (CID 163229166) is (2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide is C[C@@H]1[C@H](CO)CCN1C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1.
What is the InChIKey of (2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide?
The InChIKey is BXBGXEXSJAZZSG-YQFWSFKMSA-N. The full InChI is InChI=1S/C23H28ClF3N4O2/c1-13-14(12-32)7-8-31(13)22(33)29-17-4-2-3-16(10-17)28-20-11-21(23(25,26)27)30-19-6-5-15(24)9-18(19)20/h5-6,9,11,13-14,16-17,32H,2-4,7-8,10,12H2,1H3,(H,28,30)(H,29,33)/t13-,14+,16+,17-/m1/s1.
What are the key properties of (2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide?
(2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide has a molecular weight of 484.95 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 163229166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).