2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C21H23ClF3N3O — CID 44815440

IUPAC2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc1
InChIInChI=1S/C21H23ClF3N3O/c1-13-2-9-19(26-11-13)27-12-14-3-6-16(7-4-14)28-20(29)17-10-15(21(23,24)25)5-8-18(17)22/h2,5,8-11,14,16H,3-4,6-7,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyDPVLQYBEEUQDRO-UHFFFAOYSA-N
MW425.88 g/mol
LogP5.46
Rot. Bonds5

About 2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 44815440) has the molecular formula C21H23ClF3N3O and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID44815440
Molecular FormulaC21H23ClF3N3O
Molecular Weight425.88 g/mol
Exact Mass425.15
IUPAC Name2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc1
InChIInChI=1S/C21H23ClF3N3O/c1-13-2-9-19(26-11-13)27-12-14-3-6-16(7-4-14)28-20(29)17-10-15(21(23,24)25)5-8-18(17)22/h2,5,8-11,14,16H,3-4,6-7,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyDPVLQYBEEUQDRO-UHFFFAOYSA-N
XLogP5.46
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(3-chloropyridin-2-yl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 25224408
N-[2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788942
Benzamide, N-(5-chloro-2-pyridinyl)-2-fluoro-
CID 36851
2-chloro-4,5-difluoro-N-(5-methylpyridin-2-yl)benzamide
CID 878799
2-chloro-4,5-difluoro-N-{2-[(2-pyridinylamino)carbonyl]phenyl}benzamide
CID 992680
4-chloro-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]benzamide
CID 2768252
4-chloro-N-[4-[(5-methylpyridin-2-yl)amino]-4-oxobutyl]benzamide
CID 18106807
4-chloro-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]benzamide
CID 24686092
4-Chloro-N-{3-[(4-methylpyridin-2-yl)amino]-3-oxopropyl}benzamide
CID 24687552
N-(5-chloropyridin-2-yl)-4-methylbenzamide
CID 644704
N-(5-chloropyridin-2-yl)-3-fluorobenzamide
CID 790317
(4-Chlorophenyl)-[4-(2-pyridinyl)-1-piperazinyl]methanone
CID 870371

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 44815440) is 2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc1.
What is the InChIKey of 2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is DPVLQYBEEUQDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O/c1-13-2-9-19(26-11-13)27-12-14-3-6-16(7-4-14)28-20(29)17-10-15(21(23,24)25)5-8-18(17)22/h2,5,8-11,14,16H,3-4,6-7,12H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 425.88 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 44815440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).