N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C19H16ClF6N5O2 — CID 87940995

IUPACN-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1N(C(=O)C(F)(F)F)c1ccc(Cl)cn1)N1CCNCC1
InChIInChI=1S/C19H16ClF6N5O2/c20-12-2-4-15(28-10-12)31(16(32)19(24,25)26)14-9-11(18(21,22)23)1-3-13(14)29-17(33)30-7-5-27-6-8-30/h1-4,9-10,27H,5-8H2,(H,29,33)
InChIKeyRWQYKLIBRPPJHJ-UHFFFAOYSA-N
MW495.81 g/mol
LogP4.42
Rot. Bonds3

About N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 87940995) has the molecular formula C19H16ClF6N5O2 and a molecular weight of 495.81 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID87940995
Molecular FormulaC19H16ClF6N5O2
Molecular Weight495.81 g/mol
Exact Mass495.09
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1N(C(=O)C(F)(F)F)c1ccc(Cl)cn1)N1CCNCC1
InChIInChI=1S/C19H16ClF6N5O2/c20-12-2-4-15(28-10-12)31(16(32)19(24,25)26)14-9-11(18(21,22)23)1-3-13(14)29-17(33)30-7-5-27-6-8-30/h1-4,9-10,27H,5-8H2,(H,29,33)
InChIKeyRWQYKLIBRPPJHJ-UHFFFAOYSA-N
XLogP4.42
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.81
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide
CID 87941076
N-[4-chloro-2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 87940850
N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide
CID 87940983
[(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928644
piperidin-4-yl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
CID 87941257
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
CID 165430437
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide
CID 20598003
N-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 22615613
(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 165430440
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 43288448
3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69318732

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 87940995) is N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1N(C(=O)C(F)(F)F)c1ccc(Cl)cn1)N1CCNCC1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is RWQYKLIBRPPJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6N5O2/c20-12-2-4-15(28-10-12)31(16(32)19(24,25)26)14-9-11(18(21,22)23)1-3-13(14)29-17(33)30-7-5-27-6-8-30/h1-4,9-10,27H,5-8H2,(H,29,33).
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 495.81 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 87940995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).