N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C24H26F4N4O3 — CID 67424492

IUPACN-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N(C1CCC(O)(c2ccc(F)nc2)CC1)C1CNC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26F4N4O3/c25-20-5-4-17(11-30-20)23(35)8-6-18(7-9-23)32(19-12-29-13-19)21(33)14-31-22(34)15-2-1-3-16(10-15)24(26,27)28/h1-5,10-11,18-19,29,35H,6-9,12-14H2,(H,31,34)
InChIKeyZLVZGNYLSPVPGU-UHFFFAOYSA-N
MW494.49 g/mol
LogP2.60
Rot. Bonds6

About N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 67424492) has the molecular formula C24H26F4N4O3 and a molecular weight of 494.49 g/mol. Its IUPAC name is N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID67424492
Molecular FormulaC24H26F4N4O3
Molecular Weight494.49 g/mol
Exact Mass494.19
IUPAC NameN-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N(C1CCC(O)(c2ccc(F)nc2)CC1)C1CNC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26F4N4O3/c25-20-5-4-17(11-30-20)23(35)8-6-18(7-9-23)32(19-12-29-13-19)21(33)14-31-22(34)15-2-1-3-16(10-15)24(26,27)28/h1-5,10-11,18-19,29,35H,6-9,12-14H2,(H,31,34)
InChIKeyZLVZGNYLSPVPGU-UHFFFAOYSA-N
XLogP2.60
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67425123
N-[2-[azetidin-3-yl-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67425221
N-[2-[azetidin-3-yl-[4-(3H-benzimidazol-5-yl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66751667
N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241718
N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 87799144
N-[2-[[(3R)-1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11527661
N-[3-[(3S)-1-[4-(2-cyclopropylpyrimidin-5-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463951
N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787224
N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11329328
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69364826
N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787679

Frequently Asked Questions

What is the IUPAC name of N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 67424492) is N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N(C1CCC(O)(c2ccc(F)nc2)CC1)C1CNC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZLVZGNYLSPVPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N4O3/c25-20-5-4-17(11-30-20)23(35)8-6-18(7-9-23)32(19-12-29-13-19)21(33)14-31-22(34)15-2-1-3-16(10-15)24(26,27)28/h1-5,10-11,18-19,29,35H,6-9,12-14H2,(H,31,34).
What are the key properties of N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 494.49 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67424492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).