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

C23H27ClF3N3O2 — CID 171054451

IUPAC(4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide
SMILESCN(C)[C@H](Cc1ccc(O)c(Cl)c1)CC(C(N)=O)C(c1ccncc1)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H27ClF3N3O2/c1-30(2)16(11-14-3-4-19(31)18(24)12-14)13-17(21(28)32)20(15-5-9-29-10-6-15)22(7-8-22)23(25,26)27/h3-6,9-10,12,16-17,20,31H,7-8,11,13H2,1-2H3,(H2,28,32)/t16-,17?,20?/m1/s1
InChIKeyQVGOFYVQVDFGHT-ZRZPHAQCSA-N
MW469.94 g/mol
LogP4.53
Rot. Bonds9

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

(4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide (PubChem CID 171054451) has the molecular formula C23H27ClF3N3O2 and a molecular weight of 469.94 g/mol. Its IUPAC name is (4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide.

Molecular Properties

Compound Name(4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide
PubChem CID171054451
Molecular FormulaC23H27ClF3N3O2
Molecular Weight469.94 g/mol
Exact Mass469.17
IUPAC Name(4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide
SMILESCN(C)[C@H](Cc1ccc(O)c(Cl)c1)CC(C(N)=O)C(c1ccncc1)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H27ClF3N3O2/c1-30(2)16(11-14-3-4-19(31)18(24)12-14)13-17(21(28)32)20(15-5-9-29-10-6-15)22(7-8-22)23(25,26)27/h3-6,9-10,12,16-17,20,31H,7-8,11,13H2,1-2H3,(H2,28,32)/t16-,17?,20?/m1/s1
InChIKeyQVGOFYVQVDFGHT-ZRZPHAQCSA-N
XLogP4.53
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.94
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
The IUPAC name of (4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide (CID 171054451) is (4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide.
What is the SMILES notation for (4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
The canonical SMILES for (4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide is CN(C)[C@H](Cc1ccc(O)c(Cl)c1)CC(C(N)=O)C(c1ccncc1)C1(C(F)(F)F)CC1.
What is the InChIKey of (4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
The InChIKey is QVGOFYVQVDFGHT-ZRZPHAQCSA-N. The full InChI is InChI=1S/C23H27ClF3N3O2/c1-30(2)16(11-14-3-4-19(31)18(24)12-14)13-17(21(28)32)20(15-5-9-29-10-6-15)22(7-8-22)23(25,26)27/h3-6,9-10,12,16-17,20,31H,7-8,11,13H2,1-2H3,(H2,28,32)/t16-,17?,20?/m1/s1.
What are the key properties of (4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
(4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide has a molecular weight of 469.94 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(3-chloro-4-hydroxyphenyl)-4-(dimethylamino)-2-[pyridin-4-yl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide is sourced from PubChem (CID 171054451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).