acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C32H39Cl2F6N3O6 — CID 161003459

IUPACacetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)O.CC(=O)O.CN(C[C@@H](CCN1CC(N2CCC(O)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31Cl2F6N3O2.2C2H4O2/c1-37(26(41)19-10-20(27(31,32)33)13-21(11-19)28(34,35)36)14-18(17-2-3-24(29)25(30)12-17)4-7-38-15-22(16-38)39-8-5-23(40)6-9-39;2*1-2(3)4/h2-3,10-13,18,22-23,40H,4-9,14-16H2,1H3;2*1H3,(H,3,4)/t18-;;/m1../s1
InChIKeyTWEOWICVINDWIM-JPKZNVRTSA-N
MW746.57 g/mol
LogP6.60
Rot. Bonds8

About acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 161003459) has the molecular formula C32H39Cl2F6N3O6 and a molecular weight of 746.57 g/mol. Its IUPAC name is acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Nameacetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID161003459
Molecular FormulaC32H39Cl2F6N3O6
Molecular Weight746.57 g/mol
Exact Mass745.21
IUPAC Nameacetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)O.CC(=O)O.CN(C[C@@H](CCN1CC(N2CCC(O)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31Cl2F6N3O2.2C2H4O2/c1-37(26(41)19-10-20(27(31,32)33)13-21(11-19)28(34,35)36)14-18(17-2-3-24(29)25(30)12-17)4-7-38-15-22(16-38)39-8-5-23(40)6-9-39;2*1-2(3)4/h2-3,10-13,18,22-23,40H,4-9,14-16H2,1H3;2*1H3,(H,3,4)/t18-;;/m1../s1
InChIKeyTWEOWICVINDWIM-JPKZNVRTSA-N
XLogP6.60
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.57
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 161003459) is acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CC(=O)O.CC(=O)O.CN(C[C@@H](CCN1CC(N2CCC(O)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is TWEOWICVINDWIM-JPKZNVRTSA-N. The full InChI is InChI=1S/C28H31Cl2F6N3O2.2C2H4O2/c1-37(26(41)19-10-20(27(31,32)33)13-21(11-19)28(34,35)36)14-18(17-2-3-24(29)25(30)12-17)4-7-38-15-22(16-38)39-8-5-23(40)6-9-39;2*1-2(3)4/h2-3,10-13,18,22-23,40H,4-9,14-16H2,1H3;2*1H3,(H,3,4)/t18-;;/m1../s1.
What are the key properties of acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 746.57 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 161003459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).