(2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide

C27H37ClF3N5O2 — CID 167099163

IUPAC(2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1)C(C)(C)C
InChIInChI=1S/C27H37ClF3N5O2/c1-25(2,3)22(35-24(38)36-26(4,5)6)23(37)33-17-10-8-16(9-11-17)32-20-14-21(27(29,30)31)34-19-12-7-15(28)13-18(19)20/h7,12-14,16-17,22H,8-11H2,1-6H3,(H,32,34)(H,33,37)(H2,35,36,38)/t16?,17?,22-/m1/s1
InChIKeyGMOUYWZHSUJXMI-CNXQINBVSA-N
MW556.07 g/mol
LogP6.26
Rot. Bonds5

About (2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide

(2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide (PubChem CID 167099163) has the molecular formula C27H37ClF3N5O2 and a molecular weight of 556.07 g/mol. Its IUPAC name is (2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide
PubChem CID167099163
Molecular FormulaC27H37ClF3N5O2
Molecular Weight556.07 g/mol
Exact Mass555.26
IUPAC Name(2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1)C(C)(C)C
InChIInChI=1S/C27H37ClF3N5O2/c1-25(2,3)22(35-24(38)36-26(4,5)6)23(37)33-17-10-8-16(9-11-17)32-20-14-21(27(29,30)31)34-19-12-7-15(28)13-18(19)20/h7,12-14,16-17,22H,8-11H2,1-6H3,(H,32,34)(H,33,37)(H2,35,36,38)/t16?,17?,22-/m1/s1
InChIKeyGMOUYWZHSUJXMI-CNXQINBVSA-N
XLogP6.26
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.07
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide (CID 167099163) is (2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide is CC(C)(C)NC(=O)N[C@H](C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1)C(C)(C)C.
What is the InChIKey of (2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide?
The InChIKey is GMOUYWZHSUJXMI-CNXQINBVSA-N. The full InChI is InChI=1S/C27H37ClF3N5O2/c1-25(2,3)22(35-24(38)36-26(4,5)6)23(37)33-17-10-8-16(9-11-17)32-20-14-21(27(29,30)31)34-19-12-7-15(28)13-18(19)20/h7,12-14,16-17,22H,8-11H2,1-6H3,(H,32,34)(H,33,37)(H2,35,36,38)/t16?,17?,22-/m1/s1.
What are the key properties of (2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide?
(2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide has a molecular weight of 556.07 g/mol, XLogP of 6.26, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 167099163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).