1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride

C29H35ClF3N7O3 — CID 57393954

IUPAC1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)C2CCN(C(C)=O)CC2)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C29H34F3N7O3.ClH/c1-19(40)37-13-10-21(11-14-37)27(41)38-15-12-25(24(18-38)20-6-4-3-5-7-20)33-17-22-16-23(8-9-26(22)42-2)39-28(29(30,31)32)34-35-36-39;/h3-9,16,21,24-25,33H,10-15,17-18H2,1-2H3;1H/t24-,25-;/m0./s1
InChIKeyJZBUWNDVSAMQLL-DKIIUIKKSA-N
MW622.09 g/mol
LogP3.84
Rot. Bonds7

About 1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride

1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride (PubChem CID 57393954) has the molecular formula C29H35ClF3N7O3 and a molecular weight of 622.09 g/mol. Its IUPAC name is 1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride
PubChem CID57393954
Molecular FormulaC29H35ClF3N7O3
Molecular Weight622.09 g/mol
Exact Mass621.24
IUPAC Name1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)C2CCN(C(C)=O)CC2)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C29H34F3N7O3.ClH/c1-19(40)37-13-10-21(11-14-37)27(41)38-15-12-25(24(18-38)20-6-4-3-5-7-20)33-17-22-16-23(8-9-26(22)42-2)39-28(29(30,31)32)34-35-36-39;/h3-9,16,21,24-25,33H,10-15,17-18H2,1-2H3;1H/t24-,25-;/m0./s1
InChIKeyJZBUWNDVSAMQLL-DKIIUIKKSA-N
XLogP3.84
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.09
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride (CID 57393954) is 1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)C2CCN(C(C)=O)CC2)C[C@H]1c1ccccc1.Cl.
What is the InChIKey of 1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is JZBUWNDVSAMQLL-DKIIUIKKSA-N. The full InChI is InChI=1S/C29H34F3N7O3.ClH/c1-19(40)37-13-10-21(11-14-37)27(41)38-15-12-25(24(18-38)20-6-4-3-5-7-20)33-17-22-16-23(8-9-26(22)42-2)39-28(29(30,31)32)34-35-36-39;/h3-9,16,21,24-25,33H,10-15,17-18H2,1-2H3;1H/t24-,25-;/m0./s1.
What are the key properties of 1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride?
1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 622.09 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 57393954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).