[4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone

C31H36Cl2F6N6O3 — CID 153169062

IUPAC[4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone
SMILESCC[C@@H](CN(CC)c1ncc(-c2nc(C(O)C(F)(F)F)cn2C(O)C(F)(F)F)cc1Cl)N(C)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H36Cl2F6N6O3/c1-4-21(42(3)22-10-12-44(13-11-22)28(47)18-6-8-20(32)9-7-18)16-43(5-2)27-23(33)14-19(15-40-27)26-41-24(25(46)30(34,35)36)17-45(26)29(48)31(37,38)39/h6-9,14-15,17,21-22,25,29,46,48H,4-5,10-13,16H2,1-3H3/t21-,25?,29?/m0/s1
InChIKeyWDVPPFIEDWNDOZ-GSYIRYNPSA-N
MW725.56 g/mol
LogP6.74
Rot. Bonds11

About [4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone

[4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 153169062) has the molecular formula C31H36Cl2F6N6O3 and a molecular weight of 725.56 g/mol. Its IUPAC name is [4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone
PubChem CID153169062
Molecular FormulaC31H36Cl2F6N6O3
Molecular Weight725.56 g/mol
Exact Mass724.21
IUPAC Name[4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone
SMILESCC[C@@H](CN(CC)c1ncc(-c2nc(C(O)C(F)(F)F)cn2C(O)C(F)(F)F)cc1Cl)N(C)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H36Cl2F6N6O3/c1-4-21(42(3)22-10-12-44(13-11-22)28(47)18-6-8-20(32)9-7-18)16-43(5-2)27-23(33)14-19(15-40-27)26-41-24(25(46)30(34,35)36)17-45(26)29(48)31(37,38)39/h6-9,14-15,17,21-22,25,29,46,48H,4-5,10-13,16H2,1-3H3/t21-,25?,29?/m0/s1
InChIKeyWDVPPFIEDWNDOZ-GSYIRYNPSA-N
XLogP6.74
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.56
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone (CID 153169062) is [4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone is CC[C@@H](CN(CC)c1ncc(-c2nc(C(O)C(F)(F)F)cn2C(O)C(F)(F)F)cc1Cl)N(C)C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is WDVPPFIEDWNDOZ-GSYIRYNPSA-N. The full InChI is InChI=1S/C31H36Cl2F6N6O3/c1-4-21(42(3)22-10-12-44(13-11-22)28(47)18-6-8-20(32)9-7-18)16-43(5-2)27-23(33)14-19(15-40-27)26-41-24(25(46)30(34,35)36)17-45(26)29(48)31(37,38)39/h6-9,14-15,17,21-22,25,29,46,48H,4-5,10-13,16H2,1-3H3/t21-,25?,29?/m0/s1.
What are the key properties of [4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone?
[4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 725.56 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 153169062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).