2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride

C33H35Cl2F6N3O3 — CID 153347790

IUPAC2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CCC(c2ccc(C(=O)Nc3ccc(-c4ccc(C(F)(F)F)cc4)c(CN4CCC[C@H]4C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C33H33F6N3O3.2ClH/c34-32(35,36)26-9-7-23(8-10-26)28-12-11-27(18-25(28)19-42-15-1-2-29(42)33(37,38)39)40-31(45)24-5-3-21(4-6-24)22-13-16-41(17-14-22)20-30(43)44;;/h3-12,18,22,29H,1-2,13-17,19-20H2,(H,40,45)(H,43,44);2*1H/t29-;;/m0../s1
InChIKeyFTLTYFAHFVGSIZ-UJXPALLWSA-N
MW706.56 g/mol
LogP8.26
Rot. Bonds8

About 2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride

2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride (PubChem CID 153347790) has the molecular formula C33H35Cl2F6N3O3 and a molecular weight of 706.56 g/mol. Its IUPAC name is 2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride
PubChem CID153347790
Molecular FormulaC33H35Cl2F6N3O3
Molecular Weight706.56 g/mol
Exact Mass705.20
IUPAC Name2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CCC(c2ccc(C(=O)Nc3ccc(-c4ccc(C(F)(F)F)cc4)c(CN4CCC[C@H]4C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C33H33F6N3O3.2ClH/c34-32(35,36)26-9-7-23(8-10-26)28-12-11-27(18-25(28)19-42-15-1-2-29(42)33(37,38)39)40-31(45)24-5-3-21(4-6-24)22-13-16-41(17-14-22)20-30(43)44;;/h3-12,18,22,29H,1-2,13-17,19-20H2,(H,40,45)(H,43,44);2*1H/t29-;;/m0../s1
InChIKeyFTLTYFAHFVGSIZ-UJXPALLWSA-N
XLogP8.26
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.56
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride (CID 153347790) is 2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride is Cl.Cl.O=C(O)CN1CCC(c2ccc(C(=O)Nc3ccc(-c4ccc(C(F)(F)F)cc4)c(CN4CCC[C@H]4C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride?
The InChIKey is FTLTYFAHFVGSIZ-UJXPALLWSA-N. The full InChI is InChI=1S/C33H33F6N3O3.2ClH/c34-32(35,36)26-9-7-23(8-10-26)28-12-11-27(18-25(28)19-42-15-1-2-29(42)33(37,38)39)40-31(45)24-5-3-21(4-6-24)22-13-16-41(17-14-22)20-30(43)44;;/h3-12,18,22,29H,1-2,13-17,19-20H2,(H,40,45)(H,43,44);2*1H/t29-;;/m0../s1.
What are the key properties of 2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride?
2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride has a molecular weight of 706.56 g/mol, XLogP of 8.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 153347790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).