propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate

C27H33F6N5O3 — CID 42635307

IUPACpropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CC[C@H](O)C3)cn2)CN1C(=O)OC(C)C
InChIInChI=1S/C27H33F6N5O3/c1-4-20-10-21(14-38(20)25(40)41-16(2)3)37(24-34-11-22(12-35-24)36-6-5-23(39)15-36)13-17-7-18(26(28,29)30)9-19(8-17)27(31,32)33/h7-9,11-12,16,20-21,23,39H,4-6,10,13-15H2,1-3H3/t20-,21+,23+/m1/s1
InChIKeyIDUABUJQBLRYHH-GIWBLDEGSA-N
MW589.58 g/mol
LogP5.49
Rot. Bonds7

About propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (PubChem CID 42635307) has the molecular formula C27H33F6N5O3 and a molecular weight of 589.58 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
PubChem CID42635307
Molecular FormulaC27H33F6N5O3
Molecular Weight589.58 g/mol
Exact Mass589.25
IUPAC Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CC[C@H](O)C3)cn2)CN1C(=O)OC(C)C
InChIInChI=1S/C27H33F6N5O3/c1-4-20-10-21(14-38(20)25(40)41-16(2)3)37(24-34-11-22(12-35-24)36-6-5-23(39)15-36)13-17-7-18(26(28,29)30)9-19(8-17)27(31,32)33/h7-9,11-12,16,20-21,23,39H,4-6,10,13-15H2,1-3H3/t20-,21+,23+/m1/s1
InChIKeyIDUABUJQBLRYHH-GIWBLDEGSA-N
XLogP5.49
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (CID 42635307) is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CC[C@H](O)C3)cn2)CN1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
The InChIKey is IDUABUJQBLRYHH-GIWBLDEGSA-N. The full InChI is InChI=1S/C27H33F6N5O3/c1-4-20-10-21(14-38(20)25(40)41-16(2)3)37(24-34-11-22(12-35-24)36-6-5-23(39)15-36)13-17-7-18(26(28,29)30)9-19(8-17)27(31,32)33/h7-9,11-12,16,20-21,23,39H,4-6,10,13-15H2,1-3H3/t20-,21+,23+/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate has a molecular weight of 589.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 42635307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).