N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide

C22H25ClF2N6O3 — CID 140894876

IUPACN-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)NNC(=O)C(F)F)cn2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25ClF2N6O3/c1-2-29-8-10-30(11-9-29)22(34)31(18-5-3-4-16(23)12-18)14-17-7-6-15(13-26-17)20(32)27-28-21(33)19(24)25/h3-7,12-13,19H,2,8-11,14H2,1H3,(H,27,32)(H,28,33)
InChIKeyFCEDAYZQNNEWHW-UHFFFAOYSA-N
MW494.93 g/mol
LogP2.53
Rot. Bonds6

About N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide

N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide (PubChem CID 140894876) has the molecular formula C22H25ClF2N6O3 and a molecular weight of 494.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide
PubChem CID140894876
Molecular FormulaC22H25ClF2N6O3
Molecular Weight494.93 g/mol
Exact Mass494.16
IUPAC NameN-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)NNC(=O)C(F)F)cn2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25ClF2N6O3/c1-2-29-8-10-30(11-9-29)22(34)31(18-5-3-4-16(23)12-18)14-17-7-6-15(13-26-17)20(32)27-28-21(33)19(24)25/h3-7,12-13,19H,2,8-11,14H2,1H3,(H,27,32)(H,28,33)
InChIKeyFCEDAYZQNNEWHW-UHFFFAOYSA-N
XLogP2.53
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide
CID 134584599
6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid
CID 134584721
4-ethyl-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 134584295
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 140894985
tert-butyl 4-[(3-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 160875292
ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894509
N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
CID 158407444
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894353
N-(4-chlorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]morpholine-4-carboxamide
CID 140894803
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 134584348
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide
CID 151893523
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate
CID 161121606

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide (CID 140894876) is N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide is CCN1CCN(C(=O)N(Cc2ccc(C(=O)NNC(=O)C(F)F)cn2)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide?
The InChIKey is FCEDAYZQNNEWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N6O3/c1-2-29-8-10-30(11-9-29)22(34)31(18-5-3-4-16(23)12-18)14-17-7-6-15(13-26-17)20(32)27-28-21(33)19(24)25/h3-7,12-13,19H,2,8-11,14H2,1H3,(H,27,32)(H,28,33).
What are the key properties of N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide?
N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide has a molecular weight of 494.93 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 140894876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).