N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide

C24H28F6N4O3S — CID 89060718

IUPACN-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide
SMILESC=C(S/C=C\N)C1(O)CCC(N2CC(NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C24H28F6N4O3S/c1-14(38-9-8-31)22(37)6-4-17(5-7-22)34-12-16(13-34)33-20(35)11-32-21(36)18-10-15(23(25,26)27)2-3-19(18)24(28,29)30/h2-3,8-10,16-17,37H,1,4-7,11-13,31H2,(H,32,36)(H,33,35)/b9-8-
InChIKeyYAVWZFVXAISNKU-HJWRWDBZSA-N
MW566.57 g/mol
LogP3.60
Rot. Bonds8

About N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide

N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide (PubChem CID 89060718) has the molecular formula C24H28F6N4O3S and a molecular weight of 566.57 g/mol. Its IUPAC name is N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide
PubChem CID89060718
Molecular FormulaC24H28F6N4O3S
Molecular Weight566.57 g/mol
Exact Mass566.18
IUPAC NameN-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide
SMILESC=C(S/C=C\N)C1(O)CCC(N2CC(NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C24H28F6N4O3S/c1-14(38-9-8-31)22(37)6-4-17(5-7-22)34-12-16(13-34)33-20(35)11-32-21(36)18-10-15(23(25,26)27)2-3-19(18)24(28,29)30/h2-3,8-10,16-17,37H,1,4-7,11-13,31H2,(H,32,36)(H,33,35)/b9-8-
InChIKeyYAVWZFVXAISNKU-HJWRWDBZSA-N
XLogP3.60
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide (CID 89060718) is N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide is C=C(S/C=C\N)C1(O)CCC(N2CC(NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)C2)CC1.
What is the InChIKey of N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide?
The InChIKey is YAVWZFVXAISNKU-HJWRWDBZSA-N. The full InChI is InChI=1S/C24H28F6N4O3S/c1-14(38-9-8-31)22(37)6-4-17(5-7-22)34-12-16(13-34)33-20(35)11-32-21(36)18-10-15(23(25,26)27)2-3-19(18)24(28,29)30/h2-3,8-10,16-17,37H,1,4-7,11-13,31H2,(H,32,36)(H,33,35)/b9-8-.
What are the key properties of N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide?
N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide has a molecular weight of 566.57 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-[1-[(Z)-2-aminoethenyl]sulfanylethenyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 89060718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).