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

C24H31ClF3N5O — CID 163228931

IUPACN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)N1CCN(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)CC1
InChIInChI=1S/C24H31ClF3N5O/c1-15(2)32-8-10-33(11-9-32)23(34)30-18-5-3-4-17(13-18)29-21-14-22(24(26,27)28)31-20-7-6-16(25)12-19(20)21/h6-7,12,14-15,17-18H,3-5,8-11,13H2,1-2H3,(H,29,31)(H,30,34)/t17-,18+/m0/s1
InChIKeyNMUZMQYFUCOWQC-ZWKOTPCHSA-N
MW497.99 g/mol
LogP5.37
Rot. Bonds4

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-propan-2-ylpiperazine-1-carboxamide (PubChem CID 163228931) has the molecular formula C24H31ClF3N5O and a molecular weight of 497.99 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-propan-2-ylpiperazine-1-carboxamide
PubChem CID163228931
Molecular FormulaC24H31ClF3N5O
Molecular Weight497.99 g/mol
Exact Mass497.22
IUPAC NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)N1CCN(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)CC1
InChIInChI=1S/C24H31ClF3N5O/c1-15(2)32-8-10-33(11-9-32)23(34)30-18-5-3-4-17(13-18)29-21-14-22(24(26,27)28)31-20-7-6-16(25)12-19(20)21/h6-7,12,14-15,17-18H,3-5,8-11,13H2,1-2H3,(H,29,31)(H,30,34)/t17-,18+/m0/s1
InChIKeyNMUZMQYFUCOWQC-ZWKOTPCHSA-N
XLogP5.37
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 55.37
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-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-propan-2-ylpiperazine-1-carboxamide (CID 163228931) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-propan-2-ylpiperazine-1-carboxamide is CC(C)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-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is NMUZMQYFUCOWQC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H31ClF3N5O/c1-15(2)32-8-10-33(11-9-32)23(34)30-18-5-3-4-17(13-18)29-21-14-22(24(26,27)28)31-20-7-6-16(25)12-19(20)21/h6-7,12,14-15,17-18H,3-5,8-11,13H2,1-2H3,(H,29,31)(H,30,34)/t17-,18+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-propan-2-ylpiperazine-1-carboxamide?
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 497.99 g/mol, XLogP of 5.37, 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-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 163228931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).