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

C25H31ClF3N5O2 — CID 163229009

IUPACN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide
SMILESCC(C)C(=O)N1CCN(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)CC1
InChIInChI=1S/C25H31ClF3N5O2/c1-15(2)23(35)33-8-10-34(11-9-33)24(36)31-18-5-3-4-17(13-18)30-21-14-22(25(27,28)29)32-20-7-6-16(26)12-19(20)21/h6-7,12,14-15,17-18H,3-5,8-11,13H2,1-2H3,(H,30,32)(H,31,36)/t17-,18+/m0/s1
InChIKeyZEZKJDMVASTJMX-ZWKOTPCHSA-N
MW526.00 g/mol
LogP5.14
Rot. Bonds4

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 163229009) has the molecular formula C25H31ClF3N5O2 and a molecular weight of 526.00 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide
PubChem CID163229009
Molecular FormulaC25H31ClF3N5O2
Molecular Weight526.00 g/mol
Exact Mass525.21
IUPAC NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide
SMILESCC(C)C(=O)N1CCN(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)CC1
InChIInChI=1S/C25H31ClF3N5O2/c1-15(2)23(35)33-8-10-34(11-9-33)24(36)31-18-5-3-4-17(13-18)30-21-14-22(25(27,28)29)32-20-7-6-16(26)12-19(20)21/h6-7,12,14-15,17-18H,3-5,8-11,13H2,1-2H3,(H,30,32)(H,31,36)/t17-,18+/m0/s1
InChIKeyZEZKJDMVASTJMX-ZWKOTPCHSA-N
XLogP5.14
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide (CID 163229009) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide is CC(C)C(=O)N1CCN(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)CC1.
What is the InChIKey of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide?
The InChIKey is ZEZKJDMVASTJMX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H31ClF3N5O2/c1-15(2)23(35)33-8-10-34(11-9-33)24(36)31-18-5-3-4-17(13-18)30-21-14-22(25(27,28)29)32-20-7-6-16(26)12-19(20)21/h6-7,12,14-15,17-18H,3-5,8-11,13H2,1-2H3,(H,30,32)(H,31,36)/t17-,18+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide?
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 526.00 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 163229009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).