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

C26H31ClF3N7O3 — CID 57390404

IUPACN-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CCNC(C)=O)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C26H30F3N7O3.ClH/c1-17(37)30-12-10-24(38)35-13-11-22(21(16-35)18-6-4-3-5-7-18)31-15-19-14-20(8-9-23(19)39-2)36-25(26(27,28)29)32-33-34-36;/h3-9,14,21-22,31H,10-13,15-16H2,1-2H3,(H,30,37);1H/t21-,22-;/m0./s1
InChIKeyBZYVNQRDBVYHGS-VROPFNGYSA-N
MW582.03 g/mol
LogP3.11
Rot. Bonds9

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

N-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride (PubChem CID 57390404) has the molecular formula C26H31ClF3N7O3 and a molecular weight of 582.03 g/mol. Its IUPAC name is N-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
PubChem CID57390404
Molecular FormulaC26H31ClF3N7O3
Molecular Weight582.03 g/mol
Exact Mass581.21
IUPAC NameN-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CCNC(C)=O)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C26H30F3N7O3.ClH/c1-17(37)30-12-10-24(38)35-13-11-22(21(16-35)18-6-4-3-5-7-18)31-15-19-14-20(8-9-23(19)39-2)36-25(26(27,28)29)32-33-34-36;/h3-9,14,21-22,31H,10-13,15-16H2,1-2H3,(H,30,37);1H/t21-,22-;/m0./s1
InChIKeyBZYVNQRDBVYHGS-VROPFNGYSA-N
XLogP3.11
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.03
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride?
The IUPAC name of N-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride (CID 57390404) is N-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride.
What is the SMILES notation for N-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride?
The canonical SMILES for N-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CCNC(C)=O)C[C@H]1c1ccccc1.Cl.
What is the InChIKey of N-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride?
The InChIKey is BZYVNQRDBVYHGS-VROPFNGYSA-N. The full InChI is InChI=1S/C26H30F3N7O3.ClH/c1-17(37)30-12-10-24(38)35-13-11-22(21(16-35)18-6-4-3-5-7-18)31-15-19-14-20(8-9-23(19)39-2)36-25(26(27,28)29)32-33-34-36;/h3-9,14,21-22,31H,10-13,15-16H2,1-2H3,(H,30,37);1H/t21-,22-;/m0./s1.
What are the key properties of N-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride?
N-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride has a molecular weight of 582.03 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride is sourced from PubChem (CID 57390404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).