N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide

C21H23ClF3N5O2 — CID 20598003

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H23ClF3N5O2/c1-13(2)29-7-9-30(10-8-29)20(32)27-17-5-3-14(21(23,24)25)11-16(17)19(31)28-18-6-4-15(22)12-26-18/h3-6,11-13H,7-10H2,1-2H3,(H,27,32)(H,26,28,31)
InChIKeyKBMYVZXAONWZGD-UHFFFAOYSA-N
MW469.90 g/mol
LogP4.56
Rot. Bonds4

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide (PubChem CID 20598003) has the molecular formula C21H23ClF3N5O2 and a molecular weight of 469.90 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide
PubChem CID20598003
Molecular FormulaC21H23ClF3N5O2
Molecular Weight469.90 g/mol
Exact Mass469.15
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H23ClF3N5O2/c1-13(2)29-7-9-30(10-8-29)20(32)27-17-5-3-14(21(23,24)25)11-16(17)19(31)28-18-6-4-15(22)12-26-18/h3-6,11-13H,7-10H2,1-2H3,(H,27,32)(H,26,28,31)
InChIKeyKBMYVZXAONWZGD-UHFFFAOYSA-N
XLogP4.56
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22143302
N-(2-chloro-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17148611
[(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate
CID 59101512
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-hydroxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 10182437
2-(morpholine-4-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22268773
5-chloro-N-(5-chloro-2-pyridinyl)-2-hydrazinylbenzamide
CID 55051225
tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
CID 20747516
N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 87940995
N-(5-chloro-2-pyridinyl)-6-methyl-3-[(1-propan-2-ylpiperidine-4-carbonyl)amino]pyridine-2-carboxamide
CID 20619862
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
N-(5-chloro-2-pyridinyl)-2-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide;hydrochloride
CID 157245051
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 10162145

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide (CID 20598003) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide is CC(C)N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is KBMYVZXAONWZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O2/c1-13(2)29-7-9-30(10-8-29)20(32)27-17-5-3-14(21(23,24)25)11-16(17)19(31)28-18-6-4-15(22)12-26-18/h3-6,11-13H,7-10H2,1-2H3,(H,27,32)(H,26,28,31).
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 469.90 g/mol, XLogP of 4.56, 4 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)carbamoyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 20598003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).