2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile

C31H28F7N5O2 — CID 142754767

IUPAC2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(c3ncc(C#N)cn3)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H28F7N5O2/c1-28(22-6-8-24(32)9-7-22)18-43(26(44)21-10-12-42(13-11-21)27-40-15-19(14-39)16-41-27)17-25(28)20-2-4-23(5-3-20)29(45,30(33,34)35)31(36,37)38/h2-9,15-16,21,25,45H,10-13,17-18H2,1H3/t25-,28+/m0/s1
InChIKeyBGDRHLQFLIVNFT-LBNVMWSVSA-N
MW635.58 g/mol
LogP5.60
Rot. Bonds5

About 2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile

2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 142754767) has the molecular formula C31H28F7N5O2 and a molecular weight of 635.58 g/mol. Its IUPAC name is 2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID142754767
Molecular FormulaC31H28F7N5O2
Molecular Weight635.58 g/mol
Exact Mass635.21
IUPAC Name2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(c3ncc(C#N)cn3)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H28F7N5O2/c1-28(22-6-8-24(32)9-7-22)18-43(26(44)21-10-12-42(13-11-21)27-40-15-19(14-39)16-41-27)17-25(28)20-2-4-23(5-3-20)29(45,30(33,34)35)31(36,37)38/h2-9,15-16,21,25,45H,10-13,17-18H2,1H3/t25-,28+/m0/s1
InChIKeyBGDRHLQFLIVNFT-LBNVMWSVSA-N
XLogP5.60
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.58
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile (CID 142754767) is 2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile is C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(c3ncc(C#N)cn3)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is BGDRHLQFLIVNFT-LBNVMWSVSA-N. The full InChI is InChI=1S/C31H28F7N5O2/c1-28(22-6-8-24(32)9-7-22)18-43(26(44)21-10-12-42(13-11-21)27-40-15-19(14-39)16-41-27)17-25(28)20-2-4-23(5-3-20)29(45,30(33,34)35)31(36,37)38/h2-9,15-16,21,25,45H,10-13,17-18H2,1H3/t25-,28+/m0/s1.
What are the key properties of 2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile?
2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 635.58 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142754767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).