4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid

C32H36ClF3N4O5 — CID 159299254

IUPAC4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(O[C@@H]2CCNCC2(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35ClN4O3.C2HF3O2/c1-29(2,3)19-10-12-22(24(16-19)38-25-14-15-32-18-30(25,4)5)28(37)34-23-9-7-6-8-21(23)27(36)35-26-13-11-20(31)17-33-26;3-2(4,5)1(6)7/h6-13,16-17,25,32H,14-15,18H2,1-5H3,(H,34,37)(H,33,35,36);(H,6,7)/t25-;/m1./s1
InChIKeyPADOBQVFLPRVGM-VQIWEWKSSA-N
MW649.11 g/mol
LogP6.94
Rot. Bonds6

About 4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid

4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 159299254) has the molecular formula C32H36ClF3N4O5 and a molecular weight of 649.11 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID159299254
Molecular FormulaC32H36ClF3N4O5
Molecular Weight649.11 g/mol
Exact Mass648.23
IUPAC Name4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(O[C@@H]2CCNCC2(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35ClN4O3.C2HF3O2/c1-29(2,3)19-10-12-22(24(16-19)38-25-14-15-32-18-30(25,4)5)28(37)34-23-9-7-6-8-21(23)27(36)35-26-13-11-20(31)17-33-26;3-2(4,5)1(6)7/h6-13,16-17,25,32H,14-15,18H2,1-5H3,(H,34,37)(H,33,35,36);(H,6,7)/t25-;/m1./s1
InChIKeyPADOBQVFLPRVGM-VQIWEWKSSA-N
XLogP6.94
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.11
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanyl-2-piperidin-4-yloxybenzoyl)amino]pyridine-2-carboxamide
CID 11620252
tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68535476
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 68570681
N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68832270
4-(2-aminoethyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-piperidin-3-yloxybenzamide
CID 69351524
tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate
CID 68532666
tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68532400
N-(5-chloro-2-pyridinyl)-2-[(4-prop-1-en-2-ylbenzoyl)amino]benzamide
CID 59089747
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-cyclopropyl-1,3-thiazole-5-carboxamide
CID 75469998
N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-N-pyridin-4-ylpiperidine-4-carboxamide;hydrochloride
CID 69350924
N-(5-chloro-2-pyridinyl)-2-[[2-(3-fluorophenyl)-1-piperidin-4-ylpropyl]amino]benzamide
CID 54529053
N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride
CID 68836303

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid (CID 159299254) is 4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(O[C@@H]2CCNCC2(C)C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PADOBQVFLPRVGM-VQIWEWKSSA-N. The full InChI is InChI=1S/C30H35ClN4O3.C2HF3O2/c1-29(2,3)19-10-12-22(24(16-19)38-25-14-15-32-18-30(25,4)5)28(37)34-23-9-7-6-8-21(23)27(36)35-26-13-11-20(31)17-33-26;3-2(4,5)1(6)7/h6-13,16-17,25,32H,14-15,18H2,1-5H3,(H,34,37)(H,33,35,36);(H,6,7)/t25-;/m1./s1.
What are the key properties of 4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 649.11 g/mol, XLogP of 6.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159299254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).