N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C27H37F2N3O2 — CID 45486942

IUPACN-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCNCC1
InChIInChI=1S/C27H37F2N3O2/c1-18(33)32-24(14-19-12-22(28)16-23(29)13-19)25(34)17-31-27(8-10-30-11-9-27)21-7-5-6-20(15-21)26(2,3)4/h5-7,12-13,15-16,24-25,30-31,34H,8-11,14,17H2,1-4H3,(H,32,33)/t24-,25+/m0/s1
InChIKeyPVEXNAJZUOXCQE-LOSJGSFVSA-N
MW473.61 g/mol
LogP3.54
Rot. Bonds8

About N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 45486942) has the molecular formula C27H37F2N3O2 and a molecular weight of 473.61 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID45486942
Molecular FormulaC27H37F2N3O2
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC NameN-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCNCC1
InChIInChI=1S/C27H37F2N3O2/c1-18(33)32-24(14-19-12-22(28)16-23(29)13-19)25(34)17-31-27(8-10-30-11-9-27)21-7-5-6-20(15-21)26(2,3)4/h5-7,12-13,15-16,24-25,30-31,34H,8-11,14,17H2,1-4H3,(H,32,33)/t24-,25+/m0/s1
InChIKeyPVEXNAJZUOXCQE-LOSJGSFVSA-N
XLogP3.54
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 45486942) is N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCNCC1.
What is the InChIKey of N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is PVEXNAJZUOXCQE-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H37F2N3O2/c1-18(33)32-24(14-19-12-22(28)16-23(29)13-19)25(34)17-31-27(8-10-30-11-9-27)21-7-5-6-20(15-21)26(2,3)4/h5-7,12-13,15-16,24-25,30-31,34H,8-11,14,17H2,1-4H3,(H,32,33)/t24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 473.61 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 45486942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).