N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide

C27H36F2N2O2 — CID 59028115

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C27H36F2N2O2/c1-17(32)31-25(13-19-10-21(28)14-22(29)11-19)26(33)16-30-24-7-5-6-20-9-8-18(12-23(20)24)15-27(2,3)4/h8-12,14,24-26,30,33H,5-7,13,15-16H2,1-4H3,(H,31,32)/t24-,25-,26+/m0/s1
InChIKeyMQTCYFXKTJSLST-KKUQBAQOSA-N
MW458.59 g/mol
LogP4.63
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 59028115) has the molecular formula C27H36F2N2O2 and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID59028115
Molecular FormulaC27H36F2N2O2
Molecular Weight458.59 g/mol
Exact Mass458.27
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C27H36F2N2O2/c1-17(32)31-25(13-19-10-21(28)14-22(29)11-19)26(33)16-30-24-7-5-6-20-9-8-18(12-23(20)24)15-27(2,3)4/h8-12,14,24-26,30,33H,5-7,13,15-16H2,1-4H3,(H,31,32)/t24-,25-,26+/m0/s1
InChIKeyMQTCYFXKTJSLST-KKUQBAQOSA-N
XLogP4.63
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 59028115) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC(C)(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is MQTCYFXKTJSLST-KKUQBAQOSA-N. The full InChI is InChI=1S/C27H36F2N2O2/c1-17(32)31-25(13-19-10-21(28)14-22(29)11-19)26(33)16-30-24-7-5-6-20-9-8-18(12-23(20)24)15-27(2,3)4/h8-12,14,24-26,30,33H,5-7,13,15-16H2,1-4H3,(H,31,32)/t24-,25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 458.59 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 59028115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).