N-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride

C26H31ClF3N7O3 — CID 57400922

IUPACN-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CN(C)C(C)=O)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C26H30F3N7O3.ClH/c1-17(37)34(2)16-24(38)35-12-11-22(21(15-35)18-7-5-4-6-8-18)30-14-19-13-20(9-10-23(19)39-3)36-25(26(27,28)29)31-32-33-36;/h4-10,13,21-22,30H,11-12,14-16H2,1-3H3;1H/t21-,22-;/m0./s1
InChIKeyCDHUNUMLDZTBHJ-VROPFNGYSA-N
MW582.03 g/mol
LogP3.06
Rot. Bonds8

About N-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride

N-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride (PubChem CID 57400922) has the molecular formula C26H31ClF3N7O3 and a molecular weight of 582.03 g/mol. Its IUPAC name is N-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride
PubChem CID57400922
Molecular FormulaC26H31ClF3N7O3
Molecular Weight582.03 g/mol
Exact Mass581.21
IUPAC NameN-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CN(C)C(C)=O)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C26H30F3N7O3.ClH/c1-17(37)34(2)16-24(38)35-12-11-22(21(15-35)18-7-5-4-6-8-18)30-14-19-13-20(9-10-23(19)39-3)36-25(26(27,28)29)31-32-33-36;/h4-10,13,21-22,30H,11-12,14-16H2,1-3H3;1H/t21-,22-;/m0./s1
InChIKeyCDHUNUMLDZTBHJ-VROPFNGYSA-N
XLogP3.06
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.03
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride?
The IUPAC name of N-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride (CID 57400922) is N-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for N-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for N-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CN(C)C(C)=O)C[C@H]1c1ccccc1.Cl.
What is the InChIKey of N-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride?
The InChIKey is CDHUNUMLDZTBHJ-VROPFNGYSA-N. The full InChI is InChI=1S/C26H30F3N7O3.ClH/c1-17(37)34(2)16-24(38)35-12-11-22(21(15-35)18-7-5-4-6-8-18)30-14-19-13-20(9-10-23(19)39-3)36-25(26(27,28)29)31-32-33-36;/h4-10,13,21-22,30H,11-12,14-16H2,1-3H3;1H/t21-,22-;/m0./s1.
What are the key properties of N-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride?
N-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride has a molecular weight of 582.03 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 57400922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).