N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

C24H32F2N2O2S — CID 52948727

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(CC(C)(C)C)s2)CC1
InChIInChI=1S/C24H32F2N2O2S/c1-15(29)28-20(11-16-9-17(25)12-18(26)10-16)21(30)14-27-24(7-8-24)22-6-5-19(31-22)13-23(2,3)4/h5-6,9-10,12,20-21,27,30H,7-8,11,13-14H2,1-4H3,(H,28,29)/t20-,21+/m0/s1
InChIKeyCZKXEGXIEYHWJE-LEWJYISDSA-N
MW450.60 g/mol
LogP4.30
Rot. Bonds9

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 52948727) has the molecular formula C24H32F2N2O2S and a molecular weight of 450.60 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID52948727
Molecular FormulaC24H32F2N2O2S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(CC(C)(C)C)s2)CC1
InChIInChI=1S/C24H32F2N2O2S/c1-15(29)28-20(11-16-9-17(25)12-18(26)10-16)21(30)14-27-24(7-8-24)22-6-5-19(31-22)13-23(2,3)4/h5-6,9-10,12,20-21,27,30H,7-8,11,13-14H2,1-4H3,(H,28,29)/t20-,21+/m0/s1
InChIKeyCZKXEGXIEYHWJE-LEWJYISDSA-N
XLogP4.30
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 52948727) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(CC(C)(C)C)s2)CC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is CZKXEGXIEYHWJE-LEWJYISDSA-N. The full InChI is InChI=1S/C24H32F2N2O2S/c1-15(29)28-20(11-16-9-17(25)12-18(26)10-16)21(30)14-27-24(7-8-24)22-6-5-19(31-22)13-23(2,3)4/h5-6,9-10,12,20-21,27,30H,7-8,11,13-14H2,1-4H3,(H,28,29)/t20-,21+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 450.60 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52948727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).