[(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C33H35F6N5O5 — CID 59648193

IUPAC[(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(c2cnc(OC)nc2OC)C1
InChIInChI=1S/C33H35F6N5O5/c1-4-6-26-31(49-22-9-7-21(8-10-22)32(34,35)36,13-5-15-44(26)28(45)24-17-40-14-11-25(24)33(37,38)39)29(46)43-16-12-20(19-43)23-18-41-30(48-3)42-27(23)47-2/h7-11,14,17-18,20,26H,4-6,12-13,15-16,19H2,1-3H3/t20?,26-,31+/m1/s1
InChIKeyRFBBGYGPBCMJDO-AKUCXUNRSA-N
MW695.66 g/mol
LogP6.16
Rot. Bonds9

About [(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59648193) has the molecular formula C33H35F6N5O5 and a molecular weight of 695.66 g/mol. Its IUPAC name is [(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59648193
Molecular FormulaC33H35F6N5O5
Molecular Weight695.66 g/mol
Exact Mass695.25
IUPAC Name[(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(c2cnc(OC)nc2OC)C1
InChIInChI=1S/C33H35F6N5O5/c1-4-6-26-31(49-22-9-7-21(8-10-22)32(34,35)36,13-5-15-44(26)28(45)24-17-40-14-11-25(24)33(37,38)39)29(46)43-16-12-20(19-43)23-18-41-30(48-3)42-27(23)47-2/h7-11,14,17-18,20,26H,4-6,12-13,15-16,19H2,1-3H3/t20?,26-,31+/m1/s1
InChIKeyRFBBGYGPBCMJDO-AKUCXUNRSA-N
XLogP6.16
TPSA106.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.66
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 59648193) is [(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(c2cnc(OC)nc2OC)C1.
What is the InChIKey of [(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is RFBBGYGPBCMJDO-AKUCXUNRSA-N. The full InChI is InChI=1S/C33H35F6N5O5/c1-4-6-26-31(49-22-9-7-21(8-10-22)32(34,35)36,13-5-15-44(26)28(45)24-17-40-14-11-25(24)33(37,38)39)29(46)43-16-12-20(19-43)23-18-41-30(48-3)42-27(23)47-2/h7-11,14,17-18,20,26H,4-6,12-13,15-16,19H2,1-3H3/t20?,26-,31+/m1/s1.
What are the key properties of [(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 695.66 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[3-(2,4-dimethoxypyrimidin-5-yl)pyrrolidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59648193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).