[4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate

C27H31F3N4O5 — CID 175994343

IUPAC[4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(C(=O)Nc2nccc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2N)CC1
InChIInChI=1S/C27H31F3N4O5/c1-16(35)38-20-6-2-18(3-7-20)25(36)33-24-23(31)22(10-13-32-24)17-11-14-34(15-12-17)26(37)19-4-8-21(9-5-19)39-27(28,29)30/h4-5,8-10,13,17-18,20H,2-3,6-7,11-12,14-15,31H2,1H3,(H,32,33,36)
InChIKeyUJHORLBCAWKPEK-UHFFFAOYSA-N
MW548.56 g/mol
LogP4.64
Rot. Bonds6

About [4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate

[4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate (PubChem CID 175994343) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is [4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate
PubChem CID175994343
Molecular FormulaC27H31F3N4O5
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Name[4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(C(=O)Nc2nccc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2N)CC1
InChIInChI=1S/C27H31F3N4O5/c1-16(35)38-20-6-2-18(3-7-20)25(36)33-24-23(31)22(10-13-32-24)17-11-14-34(15-12-17)26(37)19-4-8-21(9-5-19)39-27(28,29)30/h4-5,8-10,13,17-18,20H,2-3,6-7,11-12,14-15,31H2,1H3,(H,32,33,36)
InChIKeyUJHORLBCAWKPEK-UHFFFAOYSA-N
XLogP4.64
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(7-methoxyquinolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473480
[4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 170734102
[4-[2-(2-methoxypropan-2-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 170734420
tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 170734136
[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 170734259
[4-[2-[(2S)-azetidin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173885
[4-[2-(4-amino-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173824
tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate
CID 175994299
[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 47061060
[4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 175994345
[4-[2-[(2S)-oxolan-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173816
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate?
The IUPAC name of [4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate (CID 175994343) is [4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate.
What is the SMILES notation for [4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate?
The canonical SMILES for [4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate is CC(=O)OC1CCC(C(=O)Nc2nccc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2N)CC1.
What is the InChIKey of [4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate?
The InChIKey is UJHORLBCAWKPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O5/c1-16(35)38-20-6-2-18(3-7-20)25(36)33-24-23(31)22(10-13-32-24)17-11-14-34(15-12-17)26(37)19-4-8-21(9-5-19)39-27(28,29)30/h4-5,8-10,13,17-18,20H,2-3,6-7,11-12,14-15,31H2,1H3,(H,32,33,36).
What are the key properties of [4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate?
[4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate has a molecular weight of 548.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate is sourced from PubChem (CID 175994343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).