N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C32H41F2N5O2 — CID 45486946

IUPACN-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](Nc2cccnc2)NC1
InChIInChI=1S/C32H41F2N5O2/c1-21(40)38-28(15-22-13-25(33)17-26(34)14-22)29(41)19-37-32(24-8-5-7-23(16-24)31(2,3)4)11-10-30(36-20-32)39-27-9-6-12-35-18-27/h5-9,12-14,16-18,28-30,36-37,39,41H,10-11,15,19-20H2,1-4H3,(H,38,40)/t28-,29+,30-,32-/m0/s1
InChIKeyCNZCEJXBVKWORI-ASCAXBQDSA-N
MW565.71 g/mol
LogP4.37
Rot. Bonds10

About N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 45486946) has the molecular formula C32H41F2N5O2 and a molecular weight of 565.71 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID45486946
Molecular FormulaC32H41F2N5O2
Molecular Weight565.71 g/mol
Exact Mass565.32
IUPAC NameN-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](Nc2cccnc2)NC1
InChIInChI=1S/C32H41F2N5O2/c1-21(40)38-28(15-22-13-25(33)17-26(34)14-22)29(41)19-37-32(24-8-5-7-23(16-24)31(2,3)4)11-10-30(36-20-32)39-27-9-6-12-35-18-27/h5-9,12-14,16-18,28-30,36-37,39,41H,10-11,15,19-20H2,1-4H3,(H,38,40)/t28-,29+,30-,32-/m0/s1
InChIKeyCNZCEJXBVKWORI-ASCAXBQDSA-N
XLogP4.37
TPSA98.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 45486946) is N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-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)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](Nc2cccnc2)NC1.
What is the InChIKey of N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is CNZCEJXBVKWORI-ASCAXBQDSA-N. The full InChI is InChI=1S/C32H41F2N5O2/c1-21(40)38-28(15-22-13-25(33)17-26(34)14-22)29(41)19-37-32(24-8-5-7-23(16-24)31(2,3)4)11-10-30(36-20-32)39-27-9-6-12-35-18-27/h5-9,12-14,16-18,28-30,36-37,39,41H,10-11,15,19-20H2,1-4H3,(H,38,40)/t28-,29+,30-,32-/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 565.71 g/mol, XLogP of 4.37, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 45486946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).