(4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide

C22H25F3N2O3 — CID 171054479

IUPAC(4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide
SMILESCO[C@H](Cc1ccc(O)cc1)CC(C(N)=O)C(c1cccnc1)C1(C(F)(F)F)CC1
InChIInChI=1S/C22H25F3N2O3/c1-30-17(11-14-4-6-16(28)7-5-14)12-18(20(26)29)19(15-3-2-10-27-13-15)21(8-9-21)22(23,24)25/h2-7,10,13,17-19,28H,8-9,11-12H2,1H3,(H2,26,29)/t17-,18?,19?/m1/s1
InChIKeyCMEFZBKHXSHBKZ-LMDPOFIKSA-N
MW422.45 g/mol
LogP3.96
Rot. Bonds9

About (4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide

(4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide (PubChem CID 171054479) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is (4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide.

Molecular Properties

Compound Name(4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide
PubChem CID171054479
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name(4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide
SMILESCO[C@H](Cc1ccc(O)cc1)CC(C(N)=O)C(c1cccnc1)C1(C(F)(F)F)CC1
InChIInChI=1S/C22H25F3N2O3/c1-30-17(11-14-4-6-16(28)7-5-14)12-18(20(26)29)19(15-3-2-10-27-13-15)21(8-9-21)22(23,24)25/h2-7,10,13,17-19,28H,8-9,11-12H2,1H3,(H2,26,29)/t17-,18?,19?/m1/s1
InChIKeyCMEFZBKHXSHBKZ-LMDPOFIKSA-N
XLogP3.96
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
The IUPAC name of (4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide (CID 171054479) is (4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide.
What is the SMILES notation for (4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
The canonical SMILES for (4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide is CO[C@H](Cc1ccc(O)cc1)CC(C(N)=O)C(c1cccnc1)C1(C(F)(F)F)CC1.
What is the InChIKey of (4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
The InChIKey is CMEFZBKHXSHBKZ-LMDPOFIKSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-30-17(11-14-4-6-16(28)7-5-14)12-18(20(26)29)19(15-3-2-10-27-13-15)21(8-9-21)22(23,24)25/h2-7,10,13,17-19,28H,8-9,11-12H2,1H3,(H2,26,29)/t17-,18?,19?/m1/s1.
What are the key properties of (4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
(4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide has a molecular weight of 422.45 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-hydroxyphenyl)-4-methoxy-2-[pyridin-3-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide is sourced from PubChem (CID 171054479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).